Molecule SMILES: O=CCC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.38786, 0.99835, 0.7335
Dipole moment mu (Debye): 3.3174
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1440.3651
Zero-point vibrational energy (Hartree): 0.107823
Internal energy at 0 K (Hartree): -494.926204
Internal energy at 298.15 K (Hartree): -494.916562
Enthalpy at 298.15 K (Hartree): -494.915618
Free energy at 298.15 K (Hartree): -494.962774
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1526.3466165101
Atomization energy at 298.15 K (kcal/mol): -1533.627603437
Atomization enthalpy at 298.15 K (kcal/mol): -1541.924527435
Atomization free energy at 298.15 K (kcal/mol): -1426.013574991