Molecule SMILES: CC12CC3C1OCOC23
Rotational constants A, B, C (GHz): 2.71522, 1.7268, 1.6067
Dipole moment mu (Debye): 1.3607
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.1011
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 952.5963
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -422.98511
Internal energy at 298.15 K (Hartree): -422.977897
Enthalpy at 298.15 K (Hartree): -422.976953
Free energy at 298.15 K (Hartree): -423.016374
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1835.9771273621
Atomization energy at 298.15 K (kcal/mol): -1848.337799644
Atomization enthalpy at 298.15 K (kcal/mol): -1859.006707662
Atomization free energy at 298.15 K (kcal/mol): -1706.084646889