Molecule SMILES: CC1C2N=CNC12C#N
Rotational constants A, B, C (GHz): 2.70316, 1.53212, 1.26026
Dipole moment mu (Debye): 2.9098
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1026.6697
Zero-point vibrational energy (Hartree): 0.125422
Internal energy at 0 K (Hartree): -396.939539
Internal energy at 298.15 K (Hartree): -396.931464
Enthalpy at 298.15 K (Hartree): -396.93052
Free energy at 298.15 K (Hartree): -396.972112
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1634.920106217
Atomization energy at 298.15 K (kcal/mol): -1644.07358
Atomization enthalpy at 298.15 K (kcal/mol): -1652.963500003
Atomization free energy at 298.15 K (kcal/mol): -1525.49320427