Molecule SMILES: COC1CC(=O)CO1
Rotational constants A, B, C (GHz): 4.37784, 1.44212, 1.31172
Dipole moment mu (Debye): 2.4606
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 965.0694
Zero-point vibrational energy (Hartree): 0.129613
Internal energy at 0 K (Hartree): -420.89472
Internal energy at 298.15 K (Hartree): -420.886938
Enthalpy at 298.15 K (Hartree): -420.885994
Free energy at 298.15 K (Hartree): -420.927403
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1546.7714069511
Atomization energy at 298.15 K (kcal/mol): -1556.1081133621
Atomization enthalpy at 298.15 K (kcal/mol): -1564.998660874
Atomization free energy at 298.15 K (kcal/mol): -1440.0114182541