Molecule SMILES: CC(C#N)C#CC1CC1
Rotational constants A, B, C (GHz): 3.47906, 0.70658, 0.61984
Dipole moment mu (Debye): 4.1782
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1805.4411
Zero-point vibrational energy (Hartree): 0.146595
Internal energy at 0 K (Hartree): -364.787995
Internal energy at 298.15 K (Hartree): -364.778299
Enthalpy at 298.15 K (Hartree): -364.777355
Free energy at 298.15 K (Hartree): -364.824379
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1837.033225009
Atomization energy at 298.15 K (kcal/mol): -1846.9478672091
Atomization enthalpy at 298.15 K (kcal/mol): -1857.023779222
Atomization free energy at 298.15 K (kcal/mol): -1717.243011927