Molecule SMILES: C1C2CC3(COC3)C1O2
Rotational constants A, B, C (GHz): 3.67725, 1.34566, 1.30386
Dipole moment mu (Debye): 2.2368
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1037.9363
Zero-point vibrational energy (Hartree): 0.16116
Internal energy at 0 K (Hartree): -422.977773
Internal energy at 298.15 K (Hartree): -422.970629
Enthalpy at 298.15 K (Hartree): -422.969684
Free energy at 298.15 K (Hartree): -423.009606
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1831.3730938291
Atomization energy at 298.15 K (kcal/mol): -1843.777064232
Atomization enthalpy at 298.15 K (kcal/mol): -1854.445344741
Atomization free energy at 298.15 K (kcal/mol): -1701.8376659771