Molecule SMILES: CCC12CC1CC2C=O
Rotational constants A, B, C (GHz): 1.84647, 1.63704, 1.03238
Dipole moment mu (Debye): 2.9127
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1237.9448
Zero-point vibrational energy (Hartree): 0.181334
Internal energy at 0 K (Hartree): -387.076692
Internal energy at 298.15 K (Hartree): -387.067366
Enthalpy at 298.15 K (Hartree): -387.066422
Free energy at 298.15 K (Hartree): -387.111603
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -2029.778889449
Atomization energy at 298.15 K (kcal/mol): -2042.5913682111
Atomization enthalpy at 298.15 K (kcal/mol): -2054.446268239
Atomization free energy at 298.15 K (kcal/mol): -1889.0599961991