Molecule SMILES: C1C(=O)NC(=CN1)C=O
Rotational constants A, B, C (GHz): 2.82629, 1.3522, 0.91999
Dipole moment mu (Debye): 6.2404
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1180.6855
Zero-point vibrational energy (Hartree): 0.114124
Internal energy at 0 K (Hartree): -454.007647
Internal energy at 298.15 K (Hartree): -453.999508
Enthalpy at 298.15 K (Hartree): -453.998563
Free energy at 298.15 K (Hartree): -454.041718
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1553.2535749211
Atomization energy at 298.15 K (kcal/mol): -1561.477707875
Atomization enthalpy at 298.15 K (kcal/mol): -1569.774004364
Atomization free energy at 298.15 K (kcal/mol): -1451.248221917