Molecule SMILES: CC1C=CC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.20521, 1.61483, 1.13861
Dipole moment mu (Debye): 2.6403
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1052.6572
Zero-point vibrational energy (Hartree): 0.139592
Internal energy at 0 K (Hartree): -380.896551
Internal energy at 298.15 K (Hartree): -380.889392
Enthalpy at 298.15 K (Hartree): -380.888448
Free energy at 298.15 K (Hartree): -380.927999
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1756.5489206691
Atomization energy at 298.15 K (kcal/mol): -1767.1663729491
Atomization enthalpy at 298.15 K (kcal/mol): -1776.649288957
Atomization free energy at 298.15 K (kcal/mol): -1640.0386971301