Molecule SMILES: CC1C2OC3C1(C)C23O
Rotational constants A, B, C (GHz): 2.35512, 1.72221, 1.32925
Dipole moment mu (Debye): 0.9018
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1046.7925
Zero-point vibrational energy (Hartree): 0.157624
Internal energy at 0 K (Hartree): -422.959573
Internal energy at 298.15 K (Hartree): -422.95095
Enthalpy at 298.15 K (Hartree): -422.950006
Free energy at 298.15 K (Hartree): -422.992192
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1819.952430029
Atomization energy at 298.15 K (kcal/mol): -1831.428314621
Atomization enthalpy at 298.15 K (kcal/mol): -1842.097222639
Atomization free energy at 298.15 K (kcal/mol): -1690.910224251