Molecule SMILES: CC1C2CC=C(CO)C12
Rotational constants A, B, C (GHz): 2.79867, 1.1877, 1.06032
Dipole moment mu (Debye): 1.4558
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1252.9024
Zero-point vibrational energy (Hartree): 0.182608
Internal energy at 0 K (Hartree): -387.086516
Internal energy at 298.15 K (Hartree): -387.077439
Enthalpy at 298.15 K (Hartree): -387.076494
Free energy at 298.15 K (Hartree): -387.120297
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -2035.9435378651
Atomization energy at 298.15 K (kcal/mol): -2048.9122663681
Atomization enthalpy at 298.15 K (kcal/mol): -2060.766538887
Atomization free energy at 298.15 K (kcal/mol): -1894.5155594451