Molecule SMILES: CC1C2CC(CO)=CC12
Rotational constants A, B, C (GHz): 3.13185, 1.07335, 1.03074
Dipole moment mu (Debye): 1.501
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1291.1993
Zero-point vibrational energy (Hartree): 0.182661
Internal energy at 0 K (Hartree): -387.086026
Internal energy at 298.15 K (Hartree): -387.076959
Enthalpy at 298.15 K (Hartree): -387.076014
Free energy at 298.15 K (Hartree): -387.119873
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -2035.6360584551
Atomization energy at 298.15 K (kcal/mol): -2048.6110620481
Atomization enthalpy at 298.15 K (kcal/mol): -2060.465334567
Atomization free energy at 298.15 K (kcal/mol): -1894.2494956291