Molecule SMILES: CC1(CC2CCC12)C=O
Rotational constants A, B, C (GHz): 3.35878, 1.18289, 1.09682
Dipole moment mu (Debye): 2.8737
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1199.8547
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -387.077524
Internal energy at 298.15 K (Hartree): -387.068722
Enthalpy at 298.15 K (Hartree): -387.067778
Free energy at 298.15 K (Hartree): -387.111328
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -2030.300976937
Atomization energy at 298.15 K (kcal/mol): -2043.4422704151
Atomization enthalpy at 298.15 K (kcal/mol): -2055.297170443
Atomization free energy at 298.15 K (kcal/mol): -1888.8874312241