Molecule SMILES: CCOC1CC2C(C)C12
Rotational constants A, B, C (GHz): 3.02948, 1.02832, 0.9013
Dipole moment mu (Debye): 0.9812
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1433.0137
Zero-point vibrational energy (Hartree): 0.204927
Internal energy at 0 K (Hartree): -388.259854
Internal energy at 298.15 K (Hartree): -388.250151
Enthalpy at 298.15 K (Hartree): -388.249206
Free energy at 298.15 K (Hartree): -388.294773
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -2144.3720729931
Atomization energy at 298.15 K (kcal/mol): -2158.72508635
Atomization enthalpy at 298.15 K (kcal/mol): -2171.765350879
Atomization free energy at 298.15 K (kcal/mol): -1990.287238043