Molecule SMILES: COCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.24909, 0.69356, 0.64796
Dipole moment mu (Debye): 2.0486
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1742.6179
Zero-point vibrational energy (Hartree): 0.170961
Internal energy at 0 K (Hartree): -440.288685
Internal energy at 298.15 K (Hartree): -440.279271
Enthalpy at 298.15 K (Hartree): -440.278327
Free energy at 298.15 K (Hartree): -440.324491
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1877.5263807791
Atomization energy at 298.15 K (kcal/mol): -1889.3938309871
Atomization enthalpy at 298.15 K (kcal/mol): -1900.65573501
Atomization free energy at 298.15 K (kcal/mol): -1743.4904583791