Molecule SMILES: C[NH2+]CC1=COC([O-])=C1
Rotational constants A, B, C (GHz): 4.81095, 0.78391, 0.70599
Dipole moment mu (Debye): 4.4091
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1586.8563
Zero-point vibrational energy (Hartree): 0.147606
Internal energy at 0 K (Hartree): -439.117313
Internal energy at 298.15 K (Hartree): -439.108502
Enthalpy at 298.15 K (Hartree): -439.107558
Free energy at 298.15 K (Hartree): -439.15159
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1770.3315283451
Atomization energy at 298.15 K (kcal/mol): -1780.8002609921
Atomization enthalpy at 298.15 K (kcal/mol): -1790.876173005
Atomization free energy at 298.15 K (kcal/mol): -1648.7071064561