Molecule SMILES: COC12CC3(C)OC1C23
Rotational constants A, B, C (GHz): 4.07899, 1.19348, 1.12661
Dipole moment mu (Debye): 0.8545
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1162.566
Zero-point vibrational energy (Hartree): 0.15718
Internal energy at 0 K (Hartree): -422.950251
Internal energy at 298.15 K (Hartree): -422.941726
Enthalpy at 298.15 K (Hartree): -422.940781
Free energy at 298.15 K (Hartree): -422.983236
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1814.1027911311
Atomization energy at 298.15 K (kcal/mol): -1825.6401716051
Atomization enthalpy at 298.15 K (kcal/mol): -1836.308452114
Atomization free energy at 298.15 K (kcal/mol): -1685.290253647