Molecule SMILES: CC1CC2=CC(N)=NN12
Rotational constants A, B, C (GHz): 4.38188, 1.16372, 0.95802
Dipole moment mu (Debye): 2.3593
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1235.9956
Zero-point vibrational energy (Hartree): 0.149726
Internal energy at 0 K (Hartree): -398.121873
Internal energy at 298.15 K (Hartree): -398.113716
Enthalpy at 298.15 K (Hartree): -398.112772
Free energy at 298.15 K (Hartree): -398.154547
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1748.9937123091
Atomization energy at 298.15 K (kcal/mol): -1759.8728358421
Atomization enthalpy at 298.15 K (kcal/mol): -1769.948747855
Atomization free energy at 298.15 K (kcal/mol): -1626.2592269991