Molecule SMILES: CC(C)C(=O)C1CC1O
Rotational constants A, B, C (GHz): 3.08907, 1.04026, 0.88222
Dipole moment mu (Debye): 3.2036
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1398.6036
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -424.241118
Internal energy at 298.15 K (Hartree): -424.231171
Enthalpy at 298.15 K (Hartree): -424.230227
Free energy at 298.15 K (Hartree): -424.276511
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -1996.28183152
Atomization energy at 298.15 K (kcal/mol): -2008.7039996841
Atomization enthalpy at 298.15 K (kcal/mol): -2020.5588997121
Atomization free energy at 298.15 K (kcal/mol): -1855.6093739361