Molecule SMILES: OC1CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.55948, 1.92104, 1.77774
Dipole moment mu (Debye): 4.0606
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 791.4338
Zero-point vibrational energy (Hartree): 0.119282
Internal energy at 0 K (Hartree): -399.780067
Internal energy at 298.15 K (Hartree): -399.773176
Enthalpy at 298.15 K (Hartree): -399.772232
Free energy at 298.15 K (Hartree): -399.811273
Heat capacity at 298.15 K (cal/mol K): 26.067
Atomization energy at 0 K (kcal/mol): -1462.897298993
Atomization energy at 298.15 K (kcal/mol): -1471.904563179
Atomization enthalpy at 298.15 K (kcal/mol): -1480.202114686
Atomization free energy at 298.15 K (kcal/mol): -1361.8438771421