Molecule SMILES: CC1C=CC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.25514, 1.58566, 1.12892
Dipole moment mu (Debye): 2.3985
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1058.7365
Zero-point vibrational energy (Hartree): 0.139591
Internal energy at 0 K (Hartree): -380.898025
Internal energy at 298.15 K (Hartree): -380.890884
Enthalpy at 298.15 K (Hartree): -380.88994
Free energy at 298.15 K (Hartree): -380.929429
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1757.4738689351
Atomization energy at 298.15 K (kcal/mol): -1768.1026163771
Atomization enthalpy at 298.15 K (kcal/mol): -1777.585532385
Atomization free energy at 298.15 K (kcal/mol): -1640.9360350001