Molecule SMILES: CC1C2C3CC2C13C=O
Rotational constants A, B, C (GHz): 2.30974, 1.78891, 1.22567
Dipole moment mu (Debye): 2.7208
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1068.5342
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -385.826284
Internal energy at 298.15 K (Hartree): -385.818178
Enthalpy at 298.15 K (Hartree): -385.817233
Free energy at 298.15 K (Hartree): -385.85908
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1872.9882356911
Atomization energy at 298.15 K (kcal/mol): -1884.7891699451
Atomization enthalpy at 298.15 K (kcal/mol): -1895.457450454
Atomization free energy at 298.15 K (kcal/mol): -1744.3131226781