Molecule SMILES: CC(C)(C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 2.75375, 1.09512, 1.02444
Dipole moment mu (Debye): 2.5239
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1348.9882
Zero-point vibrational energy (Hartree): 0.203147
Internal energy at 0 K (Hartree): -388.311623
Internal energy at 298.15 K (Hartree): -388.301074
Enthalpy at 298.15 K (Hartree): -388.30013
Free energy at 298.15 K (Hartree): -388.347265
Heat capacity at 298.15 K (cal/mol K): 39.27
Atomization energy at 0 K (kcal/mol): -2176.857586414
Atomization energy at 298.15 K (kcal/mol): -2190.6797271571
Atomization enthalpy at 298.15 K (kcal/mol): -2203.720619195
Atomization free energy at 298.15 K (kcal/mol): -2023.2264404711