Molecule SMILES: OC1CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.91547, 2.37909, 1.7219
Dipole moment mu (Debye): 1.0079
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 781.4147
Zero-point vibrational energy (Hartree): 0.119883
Internal energy at 0 K (Hartree): -399.78706
Internal energy at 298.15 K (Hartree): -399.780252
Enthalpy at 298.15 K (Hartree): -399.779308
Free energy at 298.15 K (Hartree): -399.817984
Heat capacity at 298.15 K (cal/mol K): 26.071
Atomization energy at 0 K (kcal/mol): -1467.28546943
Atomization energy at 298.15 K (kcal/mol): -1476.344816863
Atomization enthalpy at 298.15 K (kcal/mol): -1484.64236837
Atomization free energy at 298.15 K (kcal/mol): -1366.0550900411