Molecule SMILES: CC1=CC2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.37135, 1.65428, 1.2193
Dipole moment mu (Debye): 1.5612
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1109.4266
Zero-point vibrational energy (Hartree): 0.182728
Internal energy at 0 K (Hartree): -387.059695
Internal energy at 298.15 K (Hartree): -387.05101
Enthalpy at 298.15 K (Hartree): -387.050066
Free energy at 298.15 K (Hartree): -387.092603
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -2019.113118976
Atomization energy at 298.15 K (kcal/mol): -2032.3278310071
Atomization enthalpy at 298.15 K (kcal/mol): -2044.182731035
Atomization free energy at 298.15 K (kcal/mol): -1877.1373251991