Molecule SMILES: CC1CC2=NNN=C2N1
Rotational constants A, B, C (GHz): 3.84893, 1.3782, 1.15828
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1065.4846
Zero-point vibrational energy (Hartree): 0.1397
Internal energy at 0 K (Hartree): -414.1903
Internal energy at 298.15 K (Hartree): -414.182837
Enthalpy at 298.15 K (Hartree): -414.181893
Free energy at 298.15 K (Hartree): -414.222199
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1643.328099308
Atomization energy at 298.15 K (kcal/mol): -1653.753533834
Atomization enthalpy at 298.15 K (kcal/mol): -1663.2364498421
Atomization free energy at 298.15 K (kcal/mol): -1526.4846684901