Molecule SMILES: CC1OC2(C)CC3C1C23
Rotational constants A, B, C (GHz): 2.69007, 1.70697, 1.40884
Dipole moment mu (Debye): 1.3874
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1036.7321
Zero-point vibrational energy (Hartree): 0.183078
Internal energy at 0 K (Hartree): -387.077203
Internal energy at 298.15 K (Hartree): -387.069199
Enthalpy at 298.15 K (Hartree): -387.068255
Free energy at 298.15 K (Hartree): -387.109059
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -2030.099546548
Atomization energy at 298.15 K (kcal/mol): -2043.7415922081
Atomization enthalpy at 298.15 K (kcal/mol): -2055.596492236
Atomization free energy at 298.15 K (kcal/mol): -1887.463613303