Molecule SMILES: CC1CC2=CN=NN12
Rotational constants A, B, C (GHz): 4.81659, 1.87971, 1.46344
Dipole moment mu (Debye): 5.29
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 844.0267
Zero-point vibrational energy (Hartree): 0.120926
Internal energy at 0 K (Hartree): -358.8114
Internal energy at 298.15 K (Hartree): -358.804833
Enthalpy at 298.15 K (Hartree): -358.803889
Free energy at 298.15 K (Hartree): -358.842239
Heat capacity at 298.15 K (cal/mol K): 24.518
Atomization energy at 0 K (kcal/mol): -1458.359781414
Atomization energy at 298.15 K (kcal/mol): -1467.570358516
Atomization enthalpy at 298.15 K (kcal/mol): -1475.867910023
Atomization free energy at 298.15 K (kcal/mol): -1356.9718972661