Molecule SMILES: CC(=O)CN=CNC=O
Rotational constants A, B, C (GHz): 4.49971, 0.67602, 0.63336
Dipole moment mu (Debye): 3.1656
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1754.3711
Zero-point vibrational energy (Hartree): 0.133307
Internal energy at 0 K (Hartree): -455.190937
Internal energy at 298.15 K (Hartree): -455.181001
Enthalpy at 298.15 K (Hartree): -455.180056
Free energy at 298.15 K (Hartree): -455.22774
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1667.9270796171
Atomization energy at 298.15 K (kcal/mol): -1676.800684386
Atomization enthalpy at 298.15 K (kcal/mol): -1686.282972885
Atomization free energy at 298.15 K (kcal/mol): -1554.265119429