Molecule SMILES: C#CC1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.86958, 1.79184, 1.28
Dipole moment mu (Debye): 4.7991
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 929.827
Zero-point vibrational energy (Hartree): 0.093193
Internal energy at 0 K (Hartree): -361.412404
Internal energy at 298.15 K (Hartree): -361.404557
Enthalpy at 298.15 K (Hartree): -361.403613
Free energy at 298.15 K (Hartree): -361.445031
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1369.203930203
Atomization energy at 298.15 K (kcal/mol): -1375.8348178061
Atomization enthalpy at 298.15 K (kcal/mol): -1382.946377303
Atomization free energy at 298.15 K (kcal/mol): -1282.669184085