Molecule SMILES: CC1OC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.71168, 1.39495, 1.26175
Dipole moment mu (Debye): 1.8241
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.106
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 985.5841
Zero-point vibrational energy (Hartree): 0.104027
Internal energy at 0 K (Hartree): -419.66948
Internal energy at 298.15 K (Hartree): -419.661358
Enthalpy at 298.15 K (Hartree): -419.660413
Free energy at 298.15 K (Hartree): -419.702686
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1405.7738997051
Atomization energy at 298.15 K (kcal/mol): -1413.1201475681
Atomization enthalpy at 298.15 K (kcal/mol): -1420.824075561
Atomization free energy at 298.15 K (kcal/mol): -1312.713059987