Molecule SMILES: CC1CC1(C)C#CC#N
Rotational constants A, B, C (GHz): 4.03434, 0.71166, 0.67753
Dipole moment mu (Debye): 5.9822
Isotropic polarizability alpha (Bohr^3): 94.6
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1689.4449
Zero-point vibrational energy (Hartree): 0.146204
Internal energy at 0 K (Hartree): -364.800937
Internal energy at 298.15 K (Hartree): -364.791254
Enthalpy at 298.15 K (Hartree): -364.79031
Free energy at 298.15 K (Hartree): -364.835724
Heat capacity at 298.15 K (cal/mol K): 34.957
Atomization energy at 0 K (kcal/mol): -1845.154446487
Atomization energy at 298.15 K (kcal/mol): -1855.0772463041
Atomization enthalpy at 298.15 K (kcal/mol): -1865.153158317
Atomization free energy at 298.15 K (kcal/mol): -1724.3621015321