Molecule SMILES: C#CC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.25086, 1.29154, 0.8578
Dipole moment mu (Debye): 3.9491
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1326.2492
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -364.778061
Internal energy at 298.15 K (Hartree): -364.768979
Enthalpy at 298.15 K (Hartree): -364.768035
Free energy at 298.15 K (Hartree): -364.812467
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1830.799550603
Atomization energy at 298.15 K (kcal/mol): -1841.0994833291
Atomization enthalpy at 298.15 K (kcal/mol): -1851.175395342
Atomization free energy at 298.15 K (kcal/mol): -1709.7681247191