Molecule SMILES: CC1CC(C)(O)C1C=O
Rotational constants A, B, C (GHz): 1.95249, 1.48911, 1.047
Dipole moment mu (Debye): 4.2116
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1245.2591
Zero-point vibrational energy (Hartree): 0.179417
Internal energy at 0 K (Hartree): -424.230897
Internal energy at 298.15 K (Hartree): -424.220808
Enthalpy at 298.15 K (Hartree): -424.219864
Free energy at 298.15 K (Hartree): -424.265802
Heat capacity at 298.15 K (cal/mol K): 37.484
Atomization energy at 0 K (kcal/mol): -1989.8680620311
Atomization energy at 298.15 K (kcal/mol): -2002.201123917
Atomization enthalpy at 298.15 K (kcal/mol): -2014.056023945
Atomization free energy at 298.15 K (kcal/mol): -1848.8893800551