Molecule SMILES: CC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 5.51685, 1.60252, 1.25146
Dipole moment mu (Debye): 3.665
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 926.9314
Zero-point vibrational energy (Hartree): 0.107328
Internal energy at 0 K (Hartree): -378.713105
Internal energy at 298.15 K (Hartree): -378.706108
Enthalpy at 298.15 K (Hartree): -378.705164
Free energy at 298.15 K (Hartree): -378.744331
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1408.949722754
Atomization energy at 298.15 K (kcal/mol): -1417.001918242
Atomization enthalpy at 298.15 K (kcal/mol): -1424.706473744
Atomization free energy at 298.15 K (kcal/mol): -1314.542248722