Molecule SMILES: COC1C(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.29886, 1.51679, 1.09823
Dipole moment mu (Debye): 2.757
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1132.7131
Zero-point vibrational energy (Hartree): 0.133459
Internal energy at 0 K (Hartree): -458.930015
Internal energy at 298.15 K (Hartree): -458.92101
Enthalpy at 298.15 K (Hartree): -458.920065
Free energy at 298.15 K (Hartree): -458.963902
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1665.0712861581
Atomization energy at 298.15 K (kcal/mol): -1674.5297293151
Atomization enthalpy at 298.15 K (kcal/mol): -1684.0120178141
Atomization free energy at 298.15 K (kcal/mol): -1549.939699892