Molecule SMILES: CC(O)CC1CC1C=O
Rotational constants A, B, C (GHz): 3.39031, 0.76333, 0.68003
Dipole moment mu (Debye): 4.483
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1685.2062
Zero-point vibrational energy (Hartree): 0.179946
Internal energy at 0 K (Hartree): -424.22608
Internal energy at 298.15 K (Hartree): -424.215849
Enthalpy at 298.15 K (Hartree): -424.214905
Free energy at 298.15 K (Hartree): -424.262152
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1986.8453511781
Atomization energy at 298.15 K (kcal/mol): -1999.0893067861
Atomization enthalpy at 298.15 K (kcal/mol): -2010.944206814
Atomization free energy at 298.15 K (kcal/mol): -1846.5989722051