Molecule SMILES: CN1C(C#C)C1C1CN1
Rotational constants A, B, C (GHz): 2.43762, 1.24668, 1.0163
Dipole moment mu (Debye): 0.7304
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1248.5167
Zero-point vibrational energy (Hartree): 0.157932
Internal energy at 0 K (Hartree): -381.96816
Internal energy at 298.15 K (Hartree): -381.958837
Enthalpy at 298.15 K (Hartree): -381.957893
Free energy at 298.15 K (Hartree): -382.002553
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1801.141592736
Atomization energy at 298.15 K (kcal/mol): -1812.1782210281
Atomization enthalpy at 298.15 K (kcal/mol): -1822.847129046
Atomization free energy at 298.15 K (kcal/mol): -1673.10842143