Molecule SMILES: O=C(C1CO1)C1CCC1
Rotational constants A, B, C (GHz): 3.09045, 1.07561, 0.95995
Dipole moment mu (Debye): 2.1762
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1299.5119
Zero-point vibrational energy (Hartree): 0.158835
Internal energy at 0 K (Hartree): -423.005633
Internal energy at 298.15 K (Hartree): -422.996899
Enthalpy at 298.15 K (Hartree): -422.995954
Free energy at 298.15 K (Hartree): -423.040784
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1848.855494569
Atomization energy at 298.15 K (kcal/mol): -1860.261725662
Atomization enthalpy at 298.15 K (kcal/mol): -1870.930006171
Atomization free energy at 298.15 K (kcal/mol): -1721.402141579