Molecule SMILES: N=C1NCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.88553, 1.65821, 1.32142
Dipole moment mu (Debye): 5.4491
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1042.0481
Zero-point vibrational energy (Hartree): 0.099782
Internal energy at 0 K (Hartree): -395.685825
Internal energy at 298.15 K (Hartree): -395.677198
Enthalpy at 298.15 K (Hartree): -395.676254
Free energy at 298.15 K (Hartree): -395.719183
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1476.054907705
Atomization energy at 298.15 K (kcal/mol): -1483.084891032
Atomization enthalpy at 298.15 K (kcal/mol): -1490.788819025
Atomization free energy at 298.15 K (kcal/mol): -1380.491562095