Molecule SMILES: CC1C2N1C(CO)C2=O
Rotational constants A, B, C (GHz): 2.66316, 1.37536, 1.15648
Dipole moment mu (Debye): 3.7989
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1128.9707
Zero-point vibrational energy (Hartree): 0.146693
Internal energy at 0 K (Hartree): -439.050918
Internal energy at 298.15 K (Hartree): -439.042224
Enthalpy at 298.15 K (Hartree): -439.04128
Free energy at 298.15 K (Hartree): -439.084326
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1728.6680682901
Atomization energy at 298.15 K (kcal/mol): -1739.21021949
Atomization enthalpy at 298.15 K (kcal/mol): -1749.286131503
Atomization free energy at 298.15 K (kcal/mol): -1606.49834108