Molecule SMILES: C1C2CC1C1=C2NN=C1
Rotational constants A, B, C (GHz): 4.11876, 1.55521, 1.36241
Dipole moment mu (Debye): 2.8786
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 952.1946
Zero-point vibrational energy (Hartree): 0.141448
Internal energy at 0 K (Hartree): -380.842798
Internal energy at 298.15 K (Hartree): -380.836696
Enthalpy at 298.15 K (Hartree): -380.835751
Free energy at 298.15 K (Hartree): -380.87317
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1722.8184293921
Atomization energy at 298.15 K (kcal/mol): -1734.0991586851
Atomization enthalpy at 298.15 K (kcal/mol): -1743.581447184
Atomization free energy at 298.15 K (kcal/mol): -1605.6330061691