Molecule SMILES: C1C2CC1C1=NC=NN21
Rotational constants A, B, C (GHz): 4.1487, 1.68149, 1.46409
Dipole moment mu (Debye): 3.9917
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 894.4805
Zero-point vibrational energy (Hartree): 0.129236
Internal energy at 0 K (Hartree): -396.911513
Internal energy at 298.15 K (Hartree): -396.905475
Enthalpy at 298.15 K (Hartree): -396.904531
Free energy at 298.15 K (Hartree): -396.943132
Heat capacity at 298.15 K (cal/mol K): 24.095
Atomization energy at 0 K (kcal/mol): -1617.3335389831
Atomization energy at 298.15 K (kcal/mol): -1627.7652485991
Atomization enthalpy at 298.15 K (kcal/mol): -1636.655168602
Atomization free energy at 298.15 K (kcal/mol): -1507.3079934501