Molecule SMILES: CC1CC11CC(C1)C=O
Rotational constants A, B, C (GHz): 4.32449, 0.81988, 0.77232
Dipole moment mu (Debye): 3.0062
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1533.826
Zero-point vibrational energy (Hartree): 0.180855
Internal energy at 0 K (Hartree): -387.079979
Internal energy at 298.15 K (Hartree): -387.070626
Enthalpy at 298.15 K (Hartree): -387.069682
Free energy at 298.15 K (Hartree): -387.11484
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -2031.841511532
Atomization energy at 298.15 K (kcal/mol): -2044.6370475511
Atomization enthalpy at 298.15 K (kcal/mol): -2056.491947579
Atomization free energy at 298.15 K (kcal/mol): -1891.0912428321