Molecule SMILES: CN1C(C#C)C1(C)CO
Rotational constants A, B, C (GHz): 2.90935, 1.10115, 1.01226
Dipole moment mu (Debye): 1.5061
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1274.5514
Zero-point vibrational energy (Hartree): 0.167464
Internal energy at 0 K (Hartree): -403.081649
Internal energy at 298.15 K (Hartree): -403.071187
Enthalpy at 298.15 K (Hartree): -403.070243
Free energy at 298.15 K (Hartree): -403.116855
Heat capacity at 298.15 K (cal/mol K): 38.266
Atomization energy at 0 K (kcal/mol): -1884.2852802181
Atomization energy at 298.15 K (kcal/mol): -1895.4957285031
Atomization enthalpy at 298.15 K (kcal/mol): -1906.757632526
Atomization free energy at 298.15 K (kcal/mol): -1750.12887609