Molecule SMILES: C#CCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.93044, 1.77313, 1.29021
Dipole moment mu (Debye): 3.7904
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 929.3516
Zero-point vibrational energy (Hartree): 0.09314
Internal energy at 0 K (Hartree): -361.409611
Internal energy at 298.15 K (Hartree): -361.401738
Enthalpy at 298.15 K (Hartree): -361.400794
Free energy at 298.15 K (Hartree): -361.442234
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1367.451297566
Atomization energy at 298.15 K (kcal/mol): -1374.0658699351
Atomization enthalpy at 298.15 K (kcal/mol): -1381.177429432
Atomization free energy at 298.15 K (kcal/mol): -1280.914041412