Molecule SMILES: C1C=CNC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.32074, 1.58488, 0.94836
Dipole moment mu (Debye): 4.5125
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1187.4209
Zero-point vibrational energy (Hartree): 0.138615
Internal energy at 0 K (Hartree): -418.056427
Internal energy at 298.15 K (Hartree): -418.048167
Enthalpy at 298.15 K (Hartree): -418.047223
Free energy at 298.15 K (Hartree): -418.090193
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1720.19669679
Atomization energy at 298.15 K (kcal/mol): -1730.122634152
Atomization enthalpy at 298.15 K (kcal/mol): -1739.60555016
Atomization free energy at 298.15 K (kcal/mol): -1604.885015441