Molecule SMILES: COC1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.00165, 1.40575, 1.23904
Dipole moment mu (Debye): 2.3853
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1090.0436
Zero-point vibrational energy (Hartree): 0.158869
Internal energy at 0 K (Hartree): -422.962726
Internal energy at 298.15 K (Hartree): -422.954452
Enthalpy at 298.15 K (Hartree): -422.953507
Free energy at 298.15 K (Hartree): -422.99554
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1821.930965906
Atomization energy at 298.15 K (kcal/mol): -1833.625851139
Atomization enthalpy at 298.15 K (kcal/mol): -1844.294131648
Atomization free energy at 298.15 K (kcal/mol): -1693.0111243831