Molecule SMILES: C1C2CC3=C(NN=C3)C12
Rotational constants A, B, C (GHz): 3.91964, 1.54637, 1.21505
Dipole moment mu (Debye): 2.7277
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1002.8941
Zero-point vibrational energy (Hartree): 0.140964
Internal energy at 0 K (Hartree): -380.882084
Internal energy at 298.15 K (Hartree): -380.875641
Enthalpy at 298.15 K (Hartree): -380.874697
Free energy at 298.15 K (Hartree): -380.912706
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -1747.4707479661
Atomization energy at 298.15 K (kcal/mol): -1758.53749669
Atomization enthalpy at 298.15 K (kcal/mol): -1768.020412698
Atomization free energy at 298.15 K (kcal/mol): -1630.4422019931