Molecule SMILES: CC1C2(C)CCC12C=O
Rotational constants A, B, C (GHz): 2.07826, 1.38038, 1.24494
Dipole moment mu (Debye): 3.5025
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1189.3739
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -387.089849
Internal energy at 298.15 K (Hartree): -387.08042
Enthalpy at 298.15 K (Hartree): -387.079476
Free energy at 298.15 K (Hartree): -387.123649
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -2038.0350253621
Atomization energy at 298.15 K (kcal/mol): -2050.7828706971
Atomization enthalpy at 298.15 K (kcal/mol): -2062.637770725
Atomization free energy at 298.15 K (kcal/mol): -1896.6189696131