Molecule SMILES: CC(=O)CN=C(C=O)N
Rotational constants A, B, C (GHz): 3.63406, 0.88837, 0.81668
Dipole moment mu (Debye): 2.3763
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1421.9821
Zero-point vibrational energy (Hartree): 0.133843
Internal energy at 0 K (Hartree): -455.180924
Internal energy at 298.15 K (Hartree): -455.171339
Enthalpy at 298.15 K (Hartree): -455.170395
Free energy at 298.15 K (Hartree): -455.216035
Heat capacity at 298.15 K (cal/mol K): 33.988
Atomization energy at 0 K (kcal/mol): -1661.6438320001
Atomization energy at 298.15 K (kcal/mol): -1670.737692428
Atomization enthalpy at 298.15 K (kcal/mol): -1680.220608436
Atomization free energy at 298.15 K (kcal/mol): -1546.920126584