Molecule SMILES: C#CCC1NC1C#C
Rotational constants A, B, C (GHz): 4.96795, 1.12216, 0.9824
Dipole moment mu (Debye): 1.7318
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1154.0277
Zero-point vibrational energy (Hartree): 0.11667
Internal energy at 0 K (Hartree): -325.426518
Internal energy at 298.15 K (Hartree): -325.418231
Enthalpy at 298.15 K (Hartree): -325.417287
Free energy at 298.15 K (Hartree): -325.459587
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1514.393825078
Atomization energy at 298.15 K (kcal/mol): -1522.526341718
Atomization enthalpy at 298.15 K (kcal/mol): -1530.823893225
Atomization free energy at 298.15 K (kcal/mol): -1415.021499838