Molecule SMILES: OC(C=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.55689, 1.09947, 0.93919
Dipole moment mu (Debye): 2.3932
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1244.9094
Zero-point vibrational energy (Hartree): 0.146912
Internal energy at 0 K (Hartree): -439.036456
Internal energy at 298.15 K (Hartree): -439.02806
Enthalpy at 298.15 K (Hartree): -439.027116
Free energy at 298.15 K (Hartree): -439.070025
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1719.5930331321
Atomization energy at 298.15 K (kcal/mol): -1730.322182014
Atomization enthalpy at 298.15 K (kcal/mol): -1740.398094027
Atomization free energy at 298.15 K (kcal/mol): -1597.524334871