Molecule SMILES: CCC12CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.68209, 1.63813, 1.25712
Dipole moment mu (Debye): 3.2489
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1059.9222
Zero-point vibrational energy (Hartree): 0.159318
Internal energy at 0 K (Hartree): -385.869107
Internal energy at 298.15 K (Hartree): -385.861061
Enthalpy at 298.15 K (Hartree): -385.860117
Free energy at 298.15 K (Hartree): -385.901665
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1899.860053598
Atomization energy at 298.15 K (kcal/mol): -1911.6986383921
Atomization enthalpy at 298.15 K (kcal/mol): -1922.36754641
Atomization free energy at 298.15 K (kcal/mol): -1771.0355934431