Molecule SMILES: CC1=CC(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.13472, 1.18258, 0.95574
Dipole moment mu (Debye): 3.4022
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1258.8333
Zero-point vibrational energy (Hartree): 0.158964
Internal energy at 0 K (Hartree): -385.903054
Internal energy at 298.15 K (Hartree): -385.894602
Enthalpy at 298.15 K (Hartree): -385.893657
Free energy at 298.15 K (Hartree): -385.93648
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1921.162101621
Atomization energy at 298.15 K (kcal/mol): -1932.7459177611
Atomization enthalpy at 298.15 K (kcal/mol): -1943.41419827
Atomization free energy at 298.15 K (kcal/mol): -1792.8823192781