Molecule SMILES: CC12CC1(CC2)C=O
Rotational constants A, B, C (GHz): 3.05204, 1.97607, 1.52846
Dipole moment mu (Debye): 2.8815
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 896.8382
Zero-point vibrational energy (Hartree): 0.152913
Internal energy at 0 K (Hartree): -347.799962
Internal energy at 298.15 K (Hartree): -347.792046
Enthalpy at 298.15 K (Hartree): -347.791102
Free energy at 298.15 K (Hartree): -347.83189
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1760.318994741
Atomization energy at 298.15 K (kcal/mol): -1771.3499754521
Atomization enthalpy at 298.15 K (kcal/mol): -1781.426514974
Atomization free energy at 298.15 K (kcal/mol): -1640.226322321