Molecule SMILES: O=CC12CCC1NC2=O
Rotational constants A, B, C (GHz): 2.1045, 1.75275, 1.31505
Dipole moment mu (Debye): 3.8146
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1015.6122
Zero-point vibrational energy (Hartree): 0.124178
Internal energy at 0 K (Hartree): -437.898283
Internal energy at 298.15 K (Hartree): -437.890265
Enthalpy at 298.15 K (Hartree): -437.889321
Free energy at 298.15 K (Hartree): -437.931422
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1633.2308519891
Atomization energy at 298.15 K (kcal/mol): -1642.420093785
Atomization enthalpy at 298.15 K (kcal/mol): -1651.310013788
Atomization free energy at 298.15 K (kcal/mol): -1524.2632866301