Molecule SMILES: CC1CC2(CC12C)C=O
Rotational constants A, B, C (GHz): 2.6141, 1.27284, 1.05207
Dipole moment mu (Debye): 3.4379
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1242.8757
Zero-point vibrational energy (Hartree): 0.180783
Internal energy at 0 K (Hartree): -387.090874
Internal energy at 298.15 K (Hartree): -387.081435
Enthalpy at 298.15 K (Hartree): -387.080491
Free energy at 298.15 K (Hartree): -387.124774
Heat capacity at 298.15 K (cal/mol K): 35.518
Atomization energy at 0 K (kcal/mol): -2038.678222087
Atomization energy at 298.15 K (kcal/mol): -2051.4197923321
Atomization enthalpy at 298.15 K (kcal/mol): -2063.27469236
Atomization free energy at 298.15 K (kcal/mol): -1897.3249172381