Molecule SMILES: COC1(CC1)C(=O)CO
Rotational constants A, B, C (GHz): 2.38023, 1.28913, 0.95843
Dipole moment mu (Debye): 3.2741
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1266.6404
Zero-point vibrational energy (Hartree): 0.156248
Internal energy at 0 K (Hartree): -460.150875
Internal energy at 298.15 K (Hartree): -460.141122
Enthalpy at 298.15 K (Hartree): -460.140178
Free energy at 298.15 K (Hartree): -460.185743
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1803.3203039841
Atomization energy at 298.15 K (kcal/mol): -1814.0864758971
Atomization enthalpy at 298.15 K (kcal/mol): -1824.755383915
Atomization free energy at 298.15 K (kcal/mol): -1675.4333422751