Molecule SMILES: CC1=CCC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.4115, 1.41906, 1.27091
Dipole moment mu (Debye): 1.6265
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1153.4746
Zero-point vibrational energy (Hartree): 0.1818
Internal energy at 0 K (Hartree): -387.097656
Internal energy at 298.15 K (Hartree): -387.088592
Enthalpy at 298.15 K (Hartree): -387.087648
Free energy at 298.15 K (Hartree): -387.130669
Heat capacity at 298.15 K (cal/mol K): 35.451
Atomization energy at 0 K (kcal/mol): -2042.933988125
Atomization energy at 298.15 K (kcal/mol): -2055.9108742451
Atomization enthalpy at 298.15 K (kcal/mol): -2067.765774273
Atomization free energy at 298.15 K (kcal/mol): -1901.0240827931