Molecule SMILES: OCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.81691, 1.53772, 1.26578
Dipole moment mu (Debye): 3.1854
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 975.0317
Zero-point vibrational energy (Hartree): 0.141966
Internal energy at 0 K (Hartree): -400.936637
Internal energy at 298.15 K (Hartree): -400.9286
Enthalpy at 298.15 K (Hartree): -400.927656
Free energy at 298.15 K (Hartree): -400.969304
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1560.8037632091
Atomization energy at 298.15 K (kcal/mol): -1570.8690075691
Atomization enthalpy at 298.15 K (kcal/mol): -1580.352551086
Atomization free energy at 298.15 K (kcal/mol): -1447.296170235