Molecule SMILES: O=CC1CC2C1NC2=O
Rotational constants A, B, C (GHz): 2.85354, 1.44879, 1.21972
Dipole moment mu (Debye): 4.3926
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1034.1571
Zero-point vibrational energy (Hartree): 0.124645
Internal energy at 0 K (Hartree): -437.897354
Internal energy at 298.15 K (Hartree): -437.889711
Enthalpy at 298.15 K (Hartree): -437.888767
Free energy at 298.15 K (Hartree): -437.929989
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1632.6478961281
Atomization energy at 298.15 K (kcal/mol): -1642.0724537991
Atomization enthalpy at 298.15 K (kcal/mol): -1650.962373802
Atomization free energy at 298.15 K (kcal/mol): -1523.3640662331