Molecule SMILES: CC1CC(N)=CC(=O)O1
Rotational constants A, B, C (GHz): 1.95645, 1.70557, 0.93983
Dipole moment mu (Debye): 6.689
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1225.8971
Zero-point vibrational energy (Hartree): 0.148252
Internal energy at 0 K (Hartree): -439.149344
Internal energy at 298.15 K (Hartree): -439.140717
Enthalpy at 298.15 K (Hartree): -439.139772
Free energy at 298.15 K (Hartree): -439.182337
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1790.431269124
Atomization energy at 298.15 K (kcal/mol): -1801.0154634271
Atomization enthalpy at 298.15 K (kcal/mol): -1811.090747931
Atomization free energy at 298.15 K (kcal/mol): -1668.0011256791