Molecule SMILES: CC#CC1(CN1)C#CC
Rotational constants A, B, C (GHz): 2.17613, 0.90377, 0.67471
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1717.4066
Zero-point vibrational energy (Hartree): 0.144593
Internal energy at 0 K (Hartree): -364.735425
Internal energy at 298.15 K (Hartree): -364.724649
Enthalpy at 298.15 K (Hartree): -364.723704
Free energy at 298.15 K (Hartree): -364.775082
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1804.0450768791
Atomization energy at 298.15 K (kcal/mol): -1813.2820093591
Atomization enthalpy at 298.15 K (kcal/mol): -1823.357293863
Atomization free energy at 298.15 K (kcal/mol): -1686.3087007541