Molecule SMILES: C1C=CN(C(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.73402, 1.57324, 1.00481
Dipole moment mu (Debye): 4.7916
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1101.4968
Zero-point vibrational energy (Hartree): 0.114857
Internal energy at 0 K (Hartree): -454.023024
Internal energy at 298.15 K (Hartree): -454.015305
Enthalpy at 298.15 K (Hartree): -454.014361
Free energy at 298.15 K (Hartree): -454.05582
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1562.9027808141
Atomization energy at 298.15 K (kcal/mol): -1571.390467548
Atomization enthalpy at 298.15 K (kcal/mol): -1579.687391546
Atomization free energy at 298.15 K (kcal/mol): -1460.097353835