Molecule SMILES: OC1CCN2CC2C1O
Rotational constants A, B, C (GHz): 2.61616, 1.60283, 1.18946
Dipole moment mu (Debye): 2.4151
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1076.2563
Zero-point vibrational energy (Hartree): 0.172781
Internal energy at 0 K (Hartree): -440.258046
Internal energy at 298.15 K (Hartree): -440.249876
Enthalpy at 298.15 K (Hartree): -440.248931
Free energy at 298.15 K (Hartree): -440.29031
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1858.300132528
Atomization energy at 298.15 K (kcal/mol): -1870.948203932
Atomization enthalpy at 298.15 K (kcal/mol): -1882.209480446
Atomization free energy at 298.15 K (kcal/mol): -1722.04157325