Molecule SMILES: C1C=CNC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.44553, 1.74837, 1.18075
Dipole moment mu (Debye): 6.0122
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1017.8036
Zero-point vibrational energy (Hartree): 0.114769
Internal energy at 0 K (Hartree): -454.000294
Internal energy at 298.15 K (Hartree): -453.992567
Enthalpy at 298.15 K (Hartree): -453.991622
Free energy at 298.15 K (Hartree): -454.032799
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1548.639501244
Atomization energy at 298.15 K (kcal/mol): -1557.122167906
Atomization enthalpy at 298.15 K (kcal/mol): -1565.418464395
Atomization free energy at 298.15 K (kcal/mol): -1445.651469146