Molecule SMILES: COC12C(C)C3C1CC23
Rotational constants A, B, C (GHz): 2.09277, 1.89781, 1.23339
Dipole moment mu (Debye): 1.1246
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1109.7487
Zero-point vibrational energy (Hartree): 0.181848
Internal energy at 0 K (Hartree): -387.011169
Internal energy at 298.15 K (Hartree): -387.002559
Enthalpy at 298.15 K (Hartree): -387.001615
Free energy at 298.15 K (Hartree): -387.04425
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1988.662617242
Atomization energy at 298.15 K (kcal/mol): -2001.9243924481
Atomization enthalpy at 298.15 K (kcal/mol): -2013.779292476
Atomization free energy at 298.15 K (kcal/mol): -1846.795382522