Molecule SMILES: O=C(C1CC1)C1CCO1
Rotational constants A, B, C (GHz): 4.21402, 0.95994, 0.89418
Dipole moment mu (Debye): 3.7764
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1361.2317
Zero-point vibrational energy (Hartree): 0.158847
Internal energy at 0 K (Hartree): -423.007137
Internal energy at 298.15 K (Hartree): -422.998301
Enthalpy at 298.15 K (Hartree): -422.997357
Free energy at 298.15 K (Hartree): -423.04247
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1849.7992681051
Atomization energy at 298.15 K (kcal/mol): -1861.1414932801
Atomization enthalpy at 298.15 K (kcal/mol): -1871.810401298
Atomization free energy at 298.15 K (kcal/mol): -1722.4601217531