Molecule SMILES: CC1(O)CC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.09676, 1.20449, 1.04632
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1200.1246
Zero-point vibrational energy (Hartree): 0.156929
Internal energy at 0 K (Hartree): -423.014392
Internal energy at 298.15 K (Hartree): -423.005438
Enthalpy at 298.15 K (Hartree): -423.004494
Free energy at 298.15 K (Hartree): -423.047677
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -1854.3518459001
Atomization energy at 298.15 K (kcal/mol): -1865.6200250131
Atomization enthalpy at 298.15 K (kcal/mol): -1876.288933031
Atomization free energy at 298.15 K (kcal/mol): -1725.7275611161