Molecule SMILES: CCN=c1cnonc1
Rotational constants A, B, C (GHz): 4.68526, 0.92378, 0.80128
Dipole moment mu (Debye): 3.1406
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1401.3551
Zero-point vibrational energy (Hartree): 0.123204
Internal energy at 0 K (Hartree): -433.991222
Internal energy at 298.15 K (Hartree): -433.982904
Enthalpy at 298.15 K (Hartree): -433.98196
Free energy at 298.15 K (Hartree): -434.025681
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1530.675801101
Atomization energy at 298.15 K (kcal/mol): -1539.6761626881
Atomization enthalpy at 298.15 K (kcal/mol): -1548.566082691
Atomization free energy at 298.15 K (kcal/mol): -1422.176357456