Molecule SMILES: NC(=O)N1C=CCC1=N
Rotational constants A, B, C (GHz): 2.83811, 1.57306, 1.0248
Dipole moment mu (Debye): 5.1309
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1104.3757
Zero-point vibrational energy (Hartree): 0.126191
Internal energy at 0 K (Hartree): -434.125981
Internal energy at 298.15 K (Hartree): -434.118037
Enthalpy at 298.15 K (Hartree): -434.117093
Free energy at 298.15 K (Hartree): -434.158623
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1615.238286432
Atomization energy at 298.15 K (kcal/mol): -1624.473336385
Atomization enthalpy at 298.15 K (kcal/mol): -1633.363256388
Atomization free energy at 298.15 K (kcal/mol): -1505.598658934