Molecule SMILES: O=CN1C2CC1C1OC21
Rotational constants A, B, C (GHz): 2.95207, 1.83353, 1.51207
Dipole moment mu (Debye): 5.0196
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 893.5194
Zero-point vibrational energy (Hartree): 0.125711
Internal energy at 0 K (Hartree): -437.841272
Internal energy at 298.15 K (Hartree): -437.834681
Enthalpy at 298.15 K (Hartree): -437.833737
Free energy at 298.15 K (Hartree): -437.87225
Heat capacity at 298.15 K (cal/mol K): 26.322
Atomization energy at 0 K (kcal/mol): -1597.45593639
Atomization energy at 298.15 K (kcal/mol): -1607.5406335291
Atomization enthalpy at 298.15 K (kcal/mol): -1616.430553532
Atomization free energy at 298.15 K (kcal/mol): -1487.1323240821