Molecule SMILES: CC1CC(=O)C1NC=O
Rotational constants A, B, C (GHz): 2.44561, 1.18871, 0.96392
Dipole moment mu (Debye): 2.6266
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1267.9356
Zero-point vibrational energy (Hartree): 0.146224
Internal energy at 0 K (Hartree): -439.121818
Internal energy at 298.15 K (Hartree): -439.112545
Enthalpy at 298.15 K (Hartree): -439.1116
Free energy at 298.15 K (Hartree): -439.157104
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1773.1584563901
Atomization energy at 298.15 K (kcal/mol): -1783.337279879
Atomization enthalpy at 298.15 K (kcal/mol): -1793.4125643831
Atomization free energy at 298.15 K (kcal/mol): -1652.167191082