Molecule SMILES: NC1(CNC1C#N)C#C
Rotational constants A, B, C (GHz): 2.40605, 1.34927, 1.12757
Dipole moment mu (Debye): 4.9053
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1128.1093
Zero-point vibrational energy (Hartree): 0.123845
Internal energy at 0 K (Hartree): -396.867524
Internal energy at 298.15 K (Hartree): -396.858566
Enthalpy at 298.15 K (Hartree): -396.857622
Free energy at 298.15 K (Hartree): -396.901088
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1589.730045582
Atomization energy at 298.15 K (kcal/mol): -1598.329428918
Atomization enthalpy at 298.15 K (kcal/mol): -1607.219348921
Atomization free energy at 298.15 K (kcal/mol): -1480.925005054