Molecule SMILES: N=C1NN=CC=C1C#C
Rotational constants A, B, C (GHz): 3.15671, 1.48879, 1.01166
Dipole moment mu (Debye): 1.6339
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1404
Electronic spatial extent r2 (Bohr^2): 1088.1205
Zero-point vibrational energy (Hartree): 0.102427
Internal energy at 0 K (Hartree): -395.707567
Internal energy at 298.15 K (Hartree): -395.700074
Enthalpy at 298.15 K (Hartree): -395.699129
Free energy at 298.15 K (Hartree): -395.739574
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1489.698208383
Atomization energy at 298.15 K (kcal/mol): -1497.439786916
Atomization enthalpy at 298.15 K (kcal/mol): -1505.1430874
Atomization free energy at 298.15 K (kcal/mol): -1393.287098114