Molecule SMILES: OC1C2C1C1CC2CO1
Rotational constants A, B, C (GHz): 3.31281, 1.43193, 1.41235
Dipole moment mu (Debye): 0.9078
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1002.0633
Zero-point vibrational energy (Hartree): 0.162093
Internal energy at 0 K (Hartree): -423.001838
Internal energy at 298.15 K (Hartree): -422.994974
Enthalpy at 298.15 K (Hartree): -422.99403
Free energy at 298.15 K (Hartree): -423.032654
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1846.4740979141
Atomization energy at 298.15 K (kcal/mol): -1859.0537708371
Atomization enthalpy at 298.15 K (kcal/mol): -1869.722678855
Atomization free energy at 298.15 K (kcal/mol): -1716.3004934091