Molecule SMILES: CC#CC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.86435, 1.00372, 0.8152
Dipole moment mu (Debye): 3.5035
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1444.0854
Zero-point vibrational energy (Hartree): 0.14592
Internal energy at 0 K (Hartree): -401.870223
Internal energy at 298.15 K (Hartree): -401.860666
Enthalpy at 298.15 K (Hartree): -401.859722
Free energy at 298.15 K (Hartree): -401.906696
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1751.956182298
Atomization energy at 298.15 K (kcal/mol): -1761.95742074
Atomization enthalpy at 298.15 K (kcal/mol): -1772.033332753
Atomization free energy at 298.15 K (kcal/mol): -1631.9657938451