Molecule SMILES: CC12CC1C1=NC=NN21
Rotational constants A, B, C (GHz): 3.80486, 1.59665, 1.3131
Dipole moment mu (Debye): 3.7669
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 966.8292
Zero-point vibrational energy (Hartree): 0.126434
Internal energy at 0 K (Hartree): -396.888055
Internal energy at 298.15 K (Hartree): -396.881121
Enthalpy at 298.15 K (Hartree): -396.880177
Free energy at 298.15 K (Hartree): -396.919239
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1602.613432861
Atomization energy at 298.15 K (kcal/mol): -1612.4828944131
Atomization enthalpy at 298.15 K (kcal/mol): -1621.372814416
Atomization free energy at 298.15 K (kcal/mol): -1492.3149209131