Molecule SMILES: O=CC1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.40511, 1.71051, 1.27357
Dipole moment mu (Debye): 4.3796
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1000.3122
Zero-point vibrational energy (Hartree): 0.124366
Internal energy at 0 K (Hartree): -437.896687
Internal energy at 298.15 K (Hartree): -437.888918
Enthalpy at 298.15 K (Hartree): -437.887974
Free energy at 298.15 K (Hartree): -437.929653
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1632.229347625
Atomization energy at 298.15 K (kcal/mol): -1641.574839162
Atomization enthalpy at 298.15 K (kcal/mol): -1650.464759165
Atomization free energy at 298.15 K (kcal/mol): -1523.153223209