Molecule SMILES: CC1CC1C1=NC=NN1
Rotational constants A, B, C (GHz): 3.63098, 1.11948, 1.0961
Dipole moment mu (Debye): 3.2946
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1187.9105
Zero-point vibrational energy (Hartree): 0.150108
Internal energy at 0 K (Hartree): -398.148768
Internal energy at 298.15 K (Hartree): -398.140648
Enthalpy at 298.15 K (Hartree): -398.139704
Free energy at 298.15 K (Hartree): -398.18312
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1765.8705668641
Atomization energy at 298.15 K (kcal/mol): -1776.7729082301
Atomization enthalpy at 298.15 K (kcal/mol): -1786.848820243
Atomization free energy at 298.15 K (kcal/mol): -1644.189041656