Molecule SMILES: CC(C)C1CC(O)C1=O
Rotational constants A, B, C (GHz): 2.95781, 1.06657, 0.84514
Dipole moment mu (Debye): 2.1987
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1409.2905
Zero-point vibrational energy (Hartree): 0.179956
Internal energy at 0 K (Hartree): -424.239074
Internal energy at 298.15 K (Hartree): -424.228897
Enthalpy at 298.15 K (Hartree): -424.227953
Free energy at 298.15 K (Hartree): -424.274286
Heat capacity at 298.15 K (cal/mol K): 37.117
Atomization energy at 0 K (kcal/mol): -1994.9992031241
Atomization energy at 298.15 K (kcal/mol): -2007.2770442181
Atomization enthalpy at 298.15 K (kcal/mol): -2019.1319442461
Atomization free energy at 298.15 K (kcal/mol): -1854.2131664111