Molecule SMILES: CC1=C2COC2C(O)C1
Rotational constants A, B, C (GHz): 2.19033, 1.7854, 1.19597
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1092.6813
Zero-point vibrational energy (Hartree): 0.158741
Internal energy at 0 K (Hartree): -422.988024
Internal energy at 298.15 K (Hartree): -422.979495
Enthalpy at 298.15 K (Hartree): -422.978551
Free energy at 298.15 K (Hartree): -423.020974
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1837.8056885881
Atomization energy at 298.15 K (kcal/mol): -1849.340559026
Atomization enthalpy at 298.15 K (kcal/mol): -1860.009467044
Atomization free energy at 298.15 K (kcal/mol): -1708.9711882891