Molecule SMILES: OC1CC1(O)C1CN1
Rotational constants A, B, C (GHz): 4.32864, 1.39482, 1.33648
Dipole moment mu (Debye): 3.302
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 975.1186
Zero-point vibrational energy (Hartree): 0.141565
Internal energy at 0 K (Hartree): -400.943118
Internal energy at 298.15 K (Hartree): -400.935122
Enthalpy at 298.15 K (Hartree): -400.934178
Free energy at 298.15 K (Hartree): -400.97533
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1564.8706490381
Atomization energy at 298.15 K (kcal/mol): -1574.961621267
Atomization enthalpy at 298.15 K (kcal/mol): -1584.445164784
Atomization free energy at 298.15 K (kcal/mol): -1451.077539469