Molecule SMILES: CC1OC1C(C=O)C=O
Rotational constants A, B, C (GHz): 2.18042, 1.19113, 0.9189
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1301.801
Zero-point vibrational energy (Hartree): 0.131432
Internal energy at 0 K (Hartree): -458.954743
Internal energy at 298.15 K (Hartree): -458.944953
Enthalpy at 298.15 K (Hartree): -458.944009
Free energy at 298.15 K (Hartree): -458.991774
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1680.5883287101
Atomization energy at 298.15 K (kcal/mol): -1689.5541773021
Atomization enthalpy at 298.15 K (kcal/mol): -1699.03709331
Atomization free energy at 298.15 K (kcal/mol): -1567.4296307401