Molecule SMILES: CC1OC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 2.90934, 1.23098, 1.04721
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1243.7464
Zero-point vibrational energy (Hartree): 0.182432
Internal energy at 0 K (Hartree): -387.031651
Internal energy at 298.15 K (Hartree): -387.023119
Enthalpy at 298.15 K (Hartree): -387.022175
Free energy at 298.15 K (Hartree): -387.06506
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -2001.5152565801
Atomization energy at 298.15 K (kcal/mol): -2014.825977488
Atomization enthalpy at 298.15 K (kcal/mol): -2026.680877516
Atomization free energy at 298.15 K (kcal/mol): -1859.853844812