Molecule SMILES: CC(C#N)C1(CC1)C#C
Rotational constants A, B, C (GHz): 1.99991, 1.36157, 1.23014
Dipole moment mu (Debye): 4.0946
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1166.4211
Zero-point vibrational energy (Hartree): 0.145406
Internal energy at 0 K (Hartree): -364.784787
Internal energy at 298.15 K (Hartree): -364.775249
Enthalpy at 298.15 K (Hartree): -364.774305
Free energy at 298.15 K (Hartree): -364.819119
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1835.020176137
Atomization energy at 298.15 K (kcal/mol): -1845.033964759
Atomization enthalpy at 298.15 K (kcal/mol): -1855.109876772
Atomization free energy at 298.15 K (kcal/mol): -1713.942314587