Molecule SMILES: CC1NC1C1=NNC=C1
Rotational constants A, B, C (GHz): 3.73068, 1.08235, 1.041
Dipole moment mu (Debye): 1.0693
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1221.557
Zero-point vibrational energy (Hartree): 0.150203
Internal energy at 0 K (Hartree): -398.128187
Internal energy at 298.15 K (Hartree): -398.120126
Enthalpy at 298.15 K (Hartree): -398.119182
Free energy at 298.15 K (Hartree): -398.161303
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1752.955804135
Atomization energy at 298.15 K (kcal/mol): -1763.8951685321
Atomization enthalpy at 298.15 K (kcal/mol): -1773.971080545
Atomization free energy at 298.15 K (kcal/mol): -1630.498677803