Molecule SMILES: OC1CC(O)(C1)C1CO1
Rotational constants A, B, C (GHz): 3.49714, 1.13455, 1.0507
Dipole moment mu (Debye): 1.5916
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1192.9166
Zero-point vibrational energy (Hartree): 0.157867
Internal energy at 0 K (Hartree): -460.119723
Internal energy at 298.15 K (Hartree): -460.111045
Enthalpy at 298.15 K (Hartree): -460.1101
Free energy at 298.15 K (Hartree): -460.152967
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1783.7721436161
Atomization energy at 298.15 K (kcal/mol): -1795.212887704
Atomization enthalpy at 298.15 K (kcal/mol): -1805.881168213
Atomization free energy at 298.15 K (kcal/mol): -1654.866107291