Molecule SMILES: CC1C=CC(C)C11CO1
Rotational constants A, B, C (GHz): 1.867, 1.8439, 1.3032
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1115.0308
Zero-point vibrational energy (Hartree): 0.182008
Internal energy at 0 K (Hartree): -387.08743
Internal energy at 298.15 K (Hartree): -387.078546
Enthalpy at 298.15 K (Hartree): -387.077601
Free energy at 298.15 K (Hartree): -387.120772
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -2036.517081091
Atomization energy at 298.15 K (kcal/mol): -2049.6069188311
Atomization enthalpy at 298.15 K (kcal/mol): -2061.46119135
Atomization free energy at 298.15 K (kcal/mol): -1894.8136262201