Molecule SMILES: C1CC1C#CC1CN1
Rotational constants A, B, C (GHz): 7.15568, 0.80799, 0.79971
Dipole moment mu (Debye): 2.1341
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1460.9294
Zero-point vibrational energy (Hartree): 0.14275
Internal energy at 0 K (Hartree): -326.656009
Internal energy at 298.15 K (Hartree): -326.64788
Enthalpy at 298.15 K (Hartree): -326.646936
Free energy at 298.15 K (Hartree): -326.690485
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1658.058873083
Atomization energy at 298.15 K (kcal/mol): -1668.0676416331
Atomization enthalpy at 298.15 K (kcal/mol): -1677.55118515
Atomization free energy at 298.15 K (kcal/mol): -1546.1984912341