Molecule SMILES: COCC(=O)CC1CC1
Rotational constants A, B, C (GHz): 5.16079, 0.63154, 0.608
Dipole moment mu (Debye): 3.3492
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1912.1822
Zero-point vibrational energy (Hartree): 0.179538
Internal energy at 0 K (Hartree): -424.212885
Internal energy at 298.15 K (Hartree): -424.202515
Enthalpy at 298.15 K (Hartree): -424.20157
Free energy at 298.15 K (Hartree): -424.250188
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1978.5653699231
Atomization energy at 298.15 K (kcal/mol): -1990.72210178
Atomization enthalpy at 298.15 K (kcal/mol): -2002.576374299
Atomization free energy at 298.15 K (kcal/mol): -1839.091454529