Molecule SMILES: CCN=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 5.829, 1.28533, 1.14488
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1034.1947
Zero-point vibrational energy (Hartree): 0.119284
Internal energy at 0 K (Hartree): -392.127201
Internal energy at 298.15 K (Hartree): -392.119197
Enthalpy at 298.15 K (Hartree): -392.118252
Free energy at 298.15 K (Hartree): -392.160435
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1358.976788521
Atomization energy at 298.15 K (kcal/mol): -1367.284380172
Atomization enthalpy at 298.15 K (kcal/mol): -1375.58130417
Atomization free energy at 298.15 K (kcal/mol): -1258.47557459