Molecule SMILES: OCC1(CN1)C1CC1O
Rotational constants A, B, C (GHz): 2.83729, 1.17898, 1.09074
Dipole moment mu (Debye): 3.065
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1207.4419
Zero-point vibrational energy (Hartree): 0.1708
Internal energy at 0 K (Hartree): -440.23157
Internal energy at 298.15 K (Hartree): -440.22239
Enthalpy at 298.15 K (Hartree): -440.221446
Free energy at 298.15 K (Hartree): -440.26561
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1841.686204244
Atomization energy at 298.15 K (kcal/mol): -1853.700491558
Atomization enthalpy at 298.15 K (kcal/mol): -1864.962395581
Atomization free energy at 298.15 K (kcal/mol): -1706.54210095