Molecule SMILES: CC1COC(=O)OCO1
Rotational constants A, B, C (GHz): 3.5282, 1.255, 0.98456
Dipole moment mu (Debye): 4.5717
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1173.3555
Zero-point vibrational energy (Hartree): 0.136148
Internal energy at 0 K (Hartree): -496.137868
Internal energy at 298.15 K (Hartree): -496.129673
Enthalpy at 298.15 K (Hartree): -496.128729
Free energy at 298.15 K (Hartree): -496.171098
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1658.8250615721
Atomization energy at 298.15 K (kcal/mol): -1668.7911595101
Atomization enthalpy at 298.15 K (kcal/mol): -1678.2740755181
Atomization free energy at 298.15 K (kcal/mol): -1543.025178221