Molecule SMILES: CC1C2CC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.37627, 1.59214, 1.22108
Dipole moment mu (Debye): 2.8179
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1112.7382
Zero-point vibrational energy (Hartree): 0.183479
Internal energy at 0 K (Hartree): -387.096393
Internal energy at 298.15 K (Hartree): -387.087986
Enthalpy at 298.15 K (Hartree): -387.087042
Free energy at 298.15 K (Hartree): -387.129431
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -2042.141444258
Atomization energy at 298.15 K (kcal/mol): -2055.5306037911
Atomization enthalpy at 298.15 K (kcal/mol): -2067.385503819
Atomization free energy at 298.15 K (kcal/mol): -1900.2472266511