Molecule SMILES: O=C1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.48064, 2.16966, 2.02912
Dipole moment mu (Debye): 3.2227
Isotropic polarizability alpha (Bohr^3): 56.96
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 723.3151
Zero-point vibrational energy (Hartree): 0.108242
Internal energy at 0 K (Hartree): -419.648863
Internal energy at 298.15 K (Hartree): -419.642665
Enthalpy at 298.15 K (Hartree): -419.64172
Free energy at 298.15 K (Hartree): -419.679128
Heat capacity at 298.15 K (cal/mol K): 23.785
Atomization energy at 0 K (kcal/mol): -1392.8365466521
Atomization energy at 298.15 K (kcal/mol): -1401.3901218311
Atomization enthalpy at 298.15 K (kcal/mol): -1409.0940498241
Atomization free energy at 298.15 K (kcal/mol): -1297.9302029651