Molecule SMILES: CC1CC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.21014, 1.30253, 1.15659
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1163.3267
Zero-point vibrational energy (Hartree): 0.182527
Internal energy at 0 K (Hartree): -387.013603
Internal energy at 298.15 K (Hartree): -387.005345
Enthalpy at 298.15 K (Hartree): -387.0044
Free energy at 298.15 K (Hartree): -387.046434
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1990.1899741481
Atomization energy at 298.15 K (kcal/mol): -2003.6726325221
Atomization enthalpy at 298.15 K (kcal/mol): -2015.526905041
Atomization free energy at 298.15 K (kcal/mol): -1848.165862178