Molecule SMILES: OC1(CC1)C1CN1C=O
Rotational constants A, B, C (GHz): 3.31727, 1.15194, 1.04014
Dipole moment mu (Debye): 4.4175
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1196.7183
Zero-point vibrational energy (Hartree): 0.146133
Internal energy at 0 K (Hartree): -439.056234
Internal energy at 298.15 K (Hartree): -439.047443
Enthalpy at 298.15 K (Hartree): -439.046499
Free energy at 298.15 K (Hartree): -439.090016
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1732.0039061341
Atomization energy at 298.15 K (kcal/mol): -1742.4851889611
Atomization enthalpy at 298.15 K (kcal/mol): -1752.561100974
Atomization free energy at 298.15 K (kcal/mol): -1610.0688672901