Molecule SMILES: O=COCC1CN=CO1
Rotational constants A, B, C (GHz): 4.28986, 0.93338, 0.81451
Dipole moment mu (Debye): 3.0673
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1344.1673
Zero-point vibrational energy (Hartree): 0.124546
Internal energy at 0 K (Hartree): -475.052097
Internal energy at 298.15 K (Hartree): -475.043824
Enthalpy at 298.15 K (Hartree): -475.04288
Free energy at 298.15 K (Hartree): -475.086523
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1593.0746685521
Atomization energy at 298.15 K (kcal/mol): -1602.103268044
Atomization enthalpy at 298.15 K (kcal/mol): -1610.9931880471
Atomization free energy at 298.15 K (kcal/mol): -1484.658683604