Molecule SMILES: CC1=CN(C=O)C(=N)C1
Rotational constants A, B, C (GHz): 2.46533, 1.38998, 0.89867
Dipole moment mu (Debye): 2.4136
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1259.2641
Zero-point vibrational energy (Hartree): 0.13597
Internal energy at 0 K (Hartree): -418.06069
Internal energy at 298.15 K (Hartree): -418.052181
Enthalpy at 298.15 K (Hartree): -418.051237
Free energy at 298.15 K (Hartree): -418.094045
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1722.8717676571
Atomization energy at 298.15 K (kcal/mol): -1732.6414552781
Atomization enthalpy at 298.15 K (kcal/mol): -1742.124371286
Atomization free energy at 298.15 K (kcal/mol): -1607.302180109