Molecule SMILES: CN1C2C1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.81527, 1.38029, 1.12543
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1133.0156
Zero-point vibrational energy (Hartree): 0.144902
Internal energy at 0 K (Hartree): -438.974389
Internal energy at 298.15 K (Hartree): -438.965728
Enthalpy at 298.15 K (Hartree): -438.964784
Free energy at 298.15 K (Hartree): -439.006919
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1680.645432029
Atomization energy at 298.15 K (kcal/mol): -1691.2082910261
Atomization enthalpy at 298.15 K (kcal/mol): -1701.284203039
Atomization free energy at 298.15 K (kcal/mol): -1557.924751917