Molecule SMILES: CC#CC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.15597, 0.7822, 0.76308
Dipole moment mu (Debye): 3.9827
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1535.6142
Zero-point vibrational energy (Hartree): 0.121492
Internal energy at 0 K (Hartree): -400.717809
Internal energy at 298.15 K (Hartree): -400.707965
Enthalpy at 298.15 K (Hartree): -400.707021
Free energy at 298.15 K (Hartree): -400.754224
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1656.6576454861
Atomization energy at 298.15 K (kcal/mol): -1664.7016833571
Atomization enthalpy at 298.15 K (kcal/mol): -1673.59160336
Atomization free energy at 298.15 K (kcal/mol): -1550.0018232831