Molecule SMILES: CC1C2(C)C3OC3C12C
Rotational constants A, B, C (GHz): 1.91209, 1.61825, 1.60824
Dipole moment mu (Debye): 1.9174
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1084.3086
Zero-point vibrational energy (Hartree): 0.179651
Internal energy at 0 K (Hartree): -387.017916
Internal energy at 298.15 K (Hartree): -387.008363
Enthalpy at 298.15 K (Hartree): -387.007419
Free energy at 298.15 K (Hartree): -387.05191
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -1992.8964204651
Atomization energy at 298.15 K (kcal/mol): -2005.566454684
Atomization enthalpy at 298.15 K (kcal/mol): -2017.421354712
Atomization free energy at 298.15 K (kcal/mol): -1851.6021014621