Molecule SMILES: CC(C)C1(CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.31705, 1.37402, 1.09835
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1228.104
Zero-point vibrational energy (Hartree): 0.17889
Internal energy at 0 K (Hartree): -424.234467
Internal energy at 298.15 K (Hartree): -424.224121
Enthalpy at 298.15 K (Hartree): -424.223176
Free energy at 298.15 K (Hartree): -424.269846
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -1992.1082691611
Atomization energy at 298.15 K (kcal/mol): -2004.2800612341
Atomization enthalpy at 298.15 K (kcal/mol): -2016.1343337531
Atomization free energy at 298.15 K (kcal/mol): -1851.427026451