Molecule SMILES: C[NH2+]CC1=COC=C1[O-]
Rotational constants A, B, C (GHz): 3.57192, 1.06617, 0.85012
Dipole moment mu (Debye): 3.4604
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1343.5486
Zero-point vibrational energy (Hartree): 0.149071
Internal energy at 0 K (Hartree): -439.097899
Internal energy at 298.15 K (Hartree): -439.089467
Enthalpy at 298.15 K (Hartree): -439.088523
Free energy at 298.15 K (Hartree): -439.131153
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1758.149068619
Atomization energy at 298.15 K (kcal/mol): -1768.8556271771
Atomization enthalpy at 298.15 K (kcal/mol): -1778.9315391901
Atomization free energy at 298.15 K (kcal/mol): -1635.882705023