Molecule SMILES: C1C(CO1)(CCCO)O
Rotational constants A, B, C (GHz): 3.59335, 0.72104, 0.687
Dipole moment mu (Debye): 1.0851
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1695.1868
Zero-point vibrational energy (Hartree): 0.180266
Internal energy at 0 K (Hartree): -461.330522
Internal energy at 298.15 K (Hartree): -461.32026
Enthalpy at 298.15 K (Hartree): -461.319316
Free energy at 298.15 K (Hartree): -461.36673
Heat capacity at 298.15 K (cal/mol K): 36.655
Atomization energy at 0 K (kcal/mol): -1915.7077933931
Atomization energy at 298.15 K (kcal/mol): -1927.9316687131
Atomization enthalpy at 298.15 K (kcal/mol): -1939.7865687411
Atomization free energy at 298.15 K (kcal/mol): -1775.290731972