Molecule SMILES: O=CC1CC2=CN=NN12
Rotational constants A, B, C (GHz): 3.53815, 1.44034, 1.16412
Dipole moment mu (Debye): 6.2438
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1012.2702
Zero-point vibrational energy (Hartree): 0.101748
Internal energy at 0 K (Hartree): -432.82429
Internal energy at 298.15 K (Hartree): -432.817126
Enthalpy at 298.15 K (Hartree): -432.816182
Free energy at 298.15 K (Hartree): -432.856803
Heat capacity at 298.15 K (cal/mol K): 25.582
Atomization energy at 0 K (kcal/mol): -1426.2670886271
Atomization energy at 298.15 K (kcal/mol): -1434.2144901121
Atomization enthalpy at 298.15 K (kcal/mol): -1441.918418105
Atomization free energy at 298.15 K (kcal/mol): -1329.9174742401