Molecule SMILES: C#CCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.80777, 1.74248, 1.2668
Dipole moment mu (Debye): 1.8017
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 975.5617
Zero-point vibrational energy (Hartree): 0.116359
Internal energy at 0 K (Hartree): -325.423536
Internal energy at 298.15 K (Hartree): -325.415248
Enthalpy at 298.15 K (Hartree): -325.414303
Free energy at 298.15 K (Hartree): -325.456366
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1512.5225932401
Atomization energy at 298.15 K (kcal/mol): -1520.6544823711
Atomization enthalpy at 298.15 K (kcal/mol): -1528.951406369
Atomization free energy at 298.15 K (kcal/mol): -1413.0002933491