Molecule SMILES: CC12CC3C1CC23C=O
Rotational constants A, B, C (GHz): 2.53963, 1.47454, 1.3887
Dipole moment mu (Debye): 3.0357
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1055.4928
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -385.832552
Internal energy at 298.15 K (Hartree): -385.824425
Enthalpy at 298.15 K (Hartree): -385.823481
Free energy at 298.15 K (Hartree): -385.865149
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1876.9214621031
Atomization energy at 298.15 K (kcal/mol): -1888.7092186681
Atomization enthalpy at 298.15 K (kcal/mol): -1899.378126686
Atomization free energy at 298.15 K (kcal/mol): -1748.121474799