Molecule SMILES: CC(=O)C1OCC1(C)C
Rotational constants A, B, C (GHz): 2.35905, 1.34508, 1.16112
Dipole moment mu (Debye): 3.6068
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1202.6266
Zero-point vibrational energy (Hartree): 0.179073
Internal energy at 0 K (Hartree): -424.231923
Internal energy at 298.15 K (Hartree): -424.221654
Enthalpy at 298.15 K (Hartree): -424.22071
Free energy at 298.15 K (Hartree): -424.267725
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -1990.5118862651
Atomization energy at 298.15 K (kcal/mol): -2002.7319965311
Atomization enthalpy at 298.15 K (kcal/mol): -2014.586896559
Atomization free energy at 298.15 K (kcal/mol): -1850.096079862