Molecule SMILES: CC1=NC(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.24882, 1.33256, 1.10319
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1128.0362
Zero-point vibrational energy (Hartree): 0.13557
Internal energy at 0 K (Hartree): -380.823573
Internal energy at 298.15 K (Hartree): -380.815362
Enthalpy at 298.15 K (Hartree): -380.814417
Free energy at 298.15 K (Hartree): -380.856275
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1710.754568867
Atomization energy at 298.15 K (kcal/mol): -1720.7118816791
Atomization enthalpy at 298.15 K (kcal/mol): -1730.194170178
Atomization free energy at 298.15 K (kcal/mol): -1595.031241614