Molecule SMILES: CN1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.99805, 1.79629, 1.35619
Dipole moment mu (Debye): 2.4099
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 921.5365
Zero-point vibrational energy (Hartree): 0.116019
Internal energy at 0 K (Hartree): -399.781971
Internal energy at 298.15 K (Hartree): -399.773747
Enthalpy at 298.15 K (Hartree): -399.772803
Free energy at 298.15 K (Hartree): -399.81458
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1464.092076129
Atomization energy at 298.15 K (kcal/mol): -1472.2628708181
Atomization enthalpy at 298.15 K (kcal/mol): -1480.560422325
Atomization free energy at 298.15 K (kcal/mol): -1363.919049405