Molecule SMILES: CC1(CC1CC#N)C#C
Rotational constants A, B, C (GHz): 3.7066, 0.84294, 0.77653
Dipole moment mu (Debye): 3.688
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1478.7403
Zero-point vibrational energy (Hartree): 0.145365
Internal energy at 0 K (Hartree): -364.785442
Internal energy at 298.15 K (Hartree): -364.775793
Enthalpy at 298.15 K (Hartree): -364.774849
Free energy at 298.15 K (Hartree): -364.820298
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -1835.431194532
Atomization energy at 298.15 K (kcal/mol): -1845.3753296551
Atomization enthalpy at 298.15 K (kcal/mol): -1855.451241668
Atomization free energy at 298.15 K (kcal/mol): -1714.6821476981