Molecule SMILES: CC12CC3C(C1)C23C=O
Rotational constants A, B, C (GHz): 2.74075, 1.45674, 1.27077
Dipole moment mu (Debye): 3.2233
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1079.5077
Zero-point vibrational energy (Hartree): 0.158825
Internal energy at 0 K (Hartree): -385.861808
Internal energy at 298.15 K (Hartree): -385.853636
Enthalpy at 298.15 K (Hartree): -385.852692
Free energy at 298.15 K (Hartree): -385.894484
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1895.2798654071
Atomization energy at 298.15 K (kcal/mol): -1907.0393840671
Atomization enthalpy at 298.15 K (kcal/mol): -1917.708292085
Atomization free energy at 298.15 K (kcal/mol): -1766.5294513141