Molecule SMILES: C1CC2C1N1N=NC=C21
Rotational constants A, B, C (GHz): 4.14835, 1.52957, 1.31539
Dipole moment mu (Debye): 5.3357
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 959.4824
Zero-point vibrational energy (Hartree): 0.127707
Internal energy at 0 K (Hartree): -396.874302
Internal energy at 298.15 K (Hartree): -396.867887
Enthalpy at 298.15 K (Hartree): -396.866943
Free energy at 298.15 K (Hartree): -396.905351
Heat capacity at 298.15 K (cal/mol K): 25.124
Atomization energy at 0 K (kcal/mol): -1593.983301584
Atomization energy at 298.15 K (kcal/mol): -1604.178440307
Atomization enthalpy at 298.15 K (kcal/mol): -1613.06836031
Atomization free energy at 298.15 K (kcal/mol): -1483.6000759211