Molecule SMILES: C1COC(=O)C(=C1)C=O
Rotational constants A, B, C (GHz): 2.64786, 1.47716, 0.97931
Dipole moment mu (Debye): 4.7569
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1135.8951
Zero-point vibrational energy (Hartree): 0.112925
Internal energy at 0 K (Hartree): -457.818807
Internal energy at 298.15 K (Hartree): -457.811038
Enthalpy at 298.15 K (Hartree): -457.810094
Free energy at 298.15 K (Hartree): -457.851479
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1595.6298852001
Atomization energy at 298.15 K (kcal/mol): -1604.0868239931
Atomization enthalpy at 298.15 K (kcal/mol): -1612.383747991
Atomization free energy at 298.15 K (kcal/mol): -1493.106837271