Molecule SMILES: CC1CC23COC2C1O3
Rotational constants A, B, C (GHz): 3.73998, 1.39163, 1.32209
Dipole moment mu (Debye): 0.6555
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1038.6185
Zero-point vibrational energy (Hartree): 0.159282
Internal energy at 0 K (Hartree): -422.891983
Internal energy at 298.15 K (Hartree): -422.884577
Enthalpy at 298.15 K (Hartree): -422.883633
Free energy at 298.15 K (Hartree): -422.923402
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1777.5390967191
Atomization energy at 298.15 K (kcal/mol): -1789.778659764
Atomization enthalpy at 298.15 K (kcal/mol): -1800.447567782
Atomization free energy at 298.15 K (kcal/mol): -1647.7438801411