Molecule SMILES: CCC(=O)CCC1CC1
Rotational constants A, B, C (GHz): 5.4363, 0.58498, 0.55713
Dipole moment mu (Debye): 2.4774
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 2076.7141
Zero-point vibrational energy (Hartree): 0.203417
Internal energy at 0 K (Hartree): -388.308162
Internal energy at 298.15 K (Hartree): -388.297425
Enthalpy at 298.15 K (Hartree): -388.296481
Free energy at 298.15 K (Hartree): -388.346273
Heat capacity at 298.15 K (cal/mol K): 37.932
Atomization energy at 0 K (kcal/mol): -2174.685777765
Atomization energy at 298.15 K (kcal/mol): -2188.389946816
Atomization enthalpy at 298.15 K (kcal/mol): -2201.430838854
Atomization free energy at 298.15 K (kcal/mol): -2022.603951543