Molecule SMILES: OCC(O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.55313, 1.20177, 1.05319
Dipole moment mu (Debye): 3.1379
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1246.325
Zero-point vibrational energy (Hartree): 0.18176
Internal energy at 0 K (Hartree): -461.338405
Internal energy at 298.15 K (Hartree): -461.32857
Enthalpy at 298.15 K (Hartree): -461.327625
Free energy at 298.15 K (Hartree): -461.373036
Heat capacity at 298.15 K (cal/mol K): 37.059
Atomization energy at 0 K (kcal/mol): -1920.6544468401
Atomization energy at 298.15 K (kcal/mol): -1933.146268503
Atomization enthalpy at 298.15 K (kcal/mol): -1945.000541022
Atomization free energy at 298.15 K (kcal/mol): -1779.247803726