Molecule SMILES: CC(=O)CC1CCC=C1
Rotational constants A, B, C (GHz): 4.13488, 0.86449, 0.77935
Dipole moment mu (Debye): 2.522
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1531.3561
Zero-point vibrational energy (Hartree): 0.181577
Internal energy at 0 K (Hartree): -387.130016
Internal energy at 298.15 K (Hartree): -387.120503
Enthalpy at 298.15 K (Hartree): -387.119559
Free energy at 298.15 K (Hartree): -387.165878
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -2063.2401793651
Atomization energy at 298.15 K (kcal/mol): -2075.935313944
Atomization enthalpy at 298.15 K (kcal/mol): -2087.790213972
Atomization free energy at 298.15 K (kcal/mol): -1923.118047174