Molecule SMILES: COC(=O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.35935, 0.9561, 0.90391
Dipole moment mu (Debye): 0.6587
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1382.6264
Zero-point vibrational energy (Hartree): 0.156362
Internal energy at 0 K (Hartree): -460.186278
Internal energy at 298.15 K (Hartree): -460.176244
Enthalpy at 298.15 K (Hartree): -460.1753
Free energy at 298.15 K (Hartree): -460.221462
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1825.5360051111
Atomization energy at 298.15 K (kcal/mol): -1836.125846995
Atomization enthalpy at 298.15 K (kcal/mol): -1846.794755013
Atomization free energy at 298.15 K (kcal/mol): -1697.847336246