Molecule SMILES: CC1(O)C2C3COC1C23
Rotational constants A, B, C (GHz): 2.84807, 1.72015, 1.49718
Dipole moment mu (Debye): 0.5611
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 959.078
Zero-point vibrational energy (Hartree): 0.159607
Internal energy at 0 K (Hartree): -422.995657
Internal energy at 298.15 K (Hartree): -422.987936
Enthalpy at 298.15 K (Hartree): -422.986992
Free energy at 298.15 K (Hartree): -423.027229
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1842.5954647851
Atomization energy at 298.15 K (kcal/mol): -1854.637362495
Atomization enthalpy at 298.15 K (kcal/mol): -1865.306270513
Atomization free energy at 298.15 K (kcal/mol): -1712.896257084