Molecule SMILES: CC1C2C3OC(C)C1C23
Rotational constants A, B, C (GHz): 2.36234, 1.91703, 1.45234
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1012.0203
Zero-point vibrational energy (Hartree): 0.18389
Internal energy at 0 K (Hartree): -387.064923
Internal energy at 298.15 K (Hartree): -387.057123
Enthalpy at 298.15 K (Hartree): -387.056179
Free energy at 298.15 K (Hartree): -387.096623
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -2022.3937360281
Atomization energy at 298.15 K (kcal/mol): -2036.163793524
Atomization enthalpy at 298.15 K (kcal/mol): -2048.018693552
Atomization free energy at 298.15 K (kcal/mol): -1879.6599113791