Molecule SMILES: CC1CC2=C(N1)C=NN2
Rotational constants A, B, C (GHz): 3.84976, 1.32638, 1.11943
Dipole moment mu (Debye): 3.0907
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1106.8263
Zero-point vibrational energy (Hartree): 0.151812
Internal energy at 0 K (Hartree): -398.140995
Internal energy at 298.15 K (Hartree): -398.133511
Enthalpy at 298.15 K (Hartree): -398.132567
Free energy at 298.15 K (Hartree): -398.172946
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1760.992939407
Atomization energy at 298.15 K (kcal/mol): -1772.2943764971
Atomization enthalpy at 298.15 K (kcal/mol): -1782.37028851
Atomization free energy at 298.15 K (kcal/mol): -1637.8047650901