Molecule SMILES: CC(O)C1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.15781, 1.4422, 1.12445
Dipole moment mu (Debye): 2.5846
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1207.8812
Zero-point vibrational energy (Hartree): 0.180402
Internal energy at 0 K (Hartree): -424.241571
Internal energy at 298.15 K (Hartree): -424.231777
Enthalpy at 298.15 K (Hartree): -424.230833
Free energy at 298.15 K (Hartree): -424.276332
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -1996.5660930971
Atomization energy at 298.15 K (kcal/mol): -2009.0842701381
Atomization enthalpy at 298.15 K (kcal/mol): -2020.939170166
Atomization free energy at 298.15 K (kcal/mol): -1855.4970498251