Molecule SMILES: CC(O)C1OCC1CO
Rotational constants A, B, C (GHz): 2.48234, 1.13371, 0.84652
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1395.0517
Zero-point vibrational energy (Hartree): 0.180665
Internal energy at 0 K (Hartree): -461.333066
Internal energy at 298.15 K (Hartree): -461.322763
Enthalpy at 298.15 K (Hartree): -461.321819
Free energy at 298.15 K (Hartree): -461.368973
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -1917.3041762891
Atomization energy at 298.15 K (kcal/mol): -1929.50232374
Atomization enthalpy at 298.15 K (kcal/mol): -1941.357223768
Atomization free energy at 298.15 K (kcal/mol): -1776.698234659