Molecule SMILES: COC1C(O)CC1CO
Rotational constants A, B, C (GHz): 2.47914, 1.13323, 0.86487
Dipole moment mu (Debye): 2.1577
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1382.0054
Zero-point vibrational energy (Hartree): 0.181017
Internal energy at 0 K (Hartree): -461.328534
Internal energy at 298.15 K (Hartree): -461.318437
Enthalpy at 298.15 K (Hartree): -461.317493
Free energy at 298.15 K (Hartree): -461.363932
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1914.4603055011
Atomization energy at 298.15 K (kcal/mol): -1926.7877198061
Atomization enthalpy at 298.15 K (kcal/mol): -1938.6426198341
Atomization free energy at 298.15 K (kcal/mol): -1773.53496179