Molecule SMILES: CC12C3C=CC1N=CN23
Rotational constants A, B, C (GHz): 2.5674, 2.1054, 1.80794
Dipole moment mu (Debye): 2.0536
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 861.648
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -380.857497
Internal energy at 298.15 K (Hartree): -380.850646
Enthalpy at 298.15 K (Hartree): -380.849702
Free energy at 298.15 K (Hartree): -380.888211
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1732.0421841831
Atomization energy at 298.15 K (kcal/mol): -1742.8529092351
Atomization enthalpy at 298.15 K (kcal/mol): -1752.335825243
Atomization free energy at 298.15 K (kcal/mol): -1615.0713690381