Molecule SMILES: COC(=O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.6147, 1.29394, 1.00171
Dipole moment mu (Debye): 2.687
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1239.3183
Zero-point vibrational energy (Hartree): 0.157141
Internal energy at 0 K (Hartree): -460.18693
Internal energy at 298.15 K (Hartree): -460.177282
Enthalpy at 298.15 K (Hartree): -460.176337
Free energy at 298.15 K (Hartree): -460.221378
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1825.9451409791
Atomization energy at 298.15 K (kcal/mol): -1836.777201337
Atomization enthalpy at 298.15 K (kcal/mol): -1847.445481846
Atomization free energy at 298.15 K (kcal/mol): -1697.79462549