Molecule SMILES: O=CC12CC1NCC2=O
Rotational constants A, B, C (GHz): 2.62443, 1.59431, 1.13438
Dipole moment mu (Debye): 3.1538
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1051.6973
Zero-point vibrational energy (Hartree): 0.124634
Internal energy at 0 K (Hartree): -437.898148
Internal energy at 298.15 K (Hartree): -437.890313
Enthalpy at 298.15 K (Hartree): -437.889369
Free energy at 298.15 K (Hartree): -437.930655
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1633.146138274
Atomization energy at 298.15 K (kcal/mol): -1642.450214217
Atomization enthalpy at 298.15 K (kcal/mol): -1651.34013422
Atomization free energy at 298.15 K (kcal/mol): -1523.7819872271