Molecule SMILES: OC12CC1N(C=O)C=C2
Rotational constants A, B, C (GHz): 4.28476, 1.12544, 1.00502
Dipole moment mu (Debye): 2.3908
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1158.4056
Zero-point vibrational energy (Hartree): 0.124543
Internal energy at 0 K (Hartree): -437.897077
Internal energy at 298.15 K (Hartree): -437.88942
Enthalpy at 298.15 K (Hartree): -437.888476
Free energy at 298.15 K (Hartree): -437.929137
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1632.4740761351
Atomization energy at 298.15 K (kcal/mol): -1641.88984868
Atomization enthalpy at 298.15 K (kcal/mol): -1650.7797686831
Atomization free energy at 298.15 K (kcal/mol): -1522.829428565