Molecule SMILES: COC12CC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.41157, 1.56849, 1.24615
Dipole moment mu (Debye): 0.9575
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1129.6157
Zero-point vibrational energy (Hartree): 0.181596
Internal energy at 0 K (Hartree): -387.038361
Internal energy at 298.15 K (Hartree): -387.029405
Enthalpy at 298.15 K (Hartree): -387.028461
Free energy at 298.15 K (Hartree): -387.07178
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -2005.7258419701
Atomization energy at 298.15 K (kcal/mol): -2018.7704990621
Atomization enthalpy at 298.15 K (kcal/mol): -2030.62539909
Atomization free energy at 298.15 K (kcal/mol): -1864.0707052921