Molecule SMILES: CC1=NON=C(N)C1=N
Rotational constants A, B, C (GHz): 2.505, 1.77965, 1.05055
Dipole moment mu (Debye): 3.2213
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1076.8841
Zero-point vibrational energy (Hartree): 0.112592
Internal energy at 0 K (Hartree): -450.069016
Internal energy at 298.15 K (Hartree): -450.060985
Enthalpy at 298.15 K (Hartree): -450.060041
Free energy at 298.15 K (Hartree): -450.10145
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1430.888064903
Atomization energy at 298.15 K (kcal/mol): -1439.17934132
Atomization enthalpy at 298.15 K (kcal/mol): -1447.476265318
Atomization free energy at 298.15 K (kcal/mol): -1327.4952895