Molecule SMILES: CCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.98991, 2.72541, 1.69876
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 785.1717
Zero-point vibrational energy (Hartree): 0.135459
Internal energy at 0 K (Hartree): -288.581699
Internal energy at 298.15 K (Hartree): -288.574018
Enthalpy at 298.15 K (Hartree): -288.573074
Free energy at 298.15 K (Hartree): -288.61315
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1515.276730241
Atomization energy at 298.15 K (kcal/mol): -1524.6774425701
Atomization enthalpy at 298.15 K (kcal/mol): -1533.568617591
Atomization free energy at 298.15 K (kcal/mol): -1410.6452520721