Molecule SMILES: C#CCOc1cnno1
Rotational constants A, B, C (GHz): 7.96292, 0.79586, 0.72683
Dipole moment mu (Debye): 3.6563
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1429.4479
Zero-point vibrational energy (Hartree): 0.086157
Internal energy at 0 K (Hartree): -452.669935
Internal energy at 298.15 K (Hartree): -452.661435
Enthalpy at 298.15 K (Hartree): -452.660491
Free energy at 298.15 K (Hartree): -452.704377
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1341.6788754271
Atomization energy at 298.15 K (kcal/mol): -1347.8993721441
Atomization enthalpy at 298.15 K (kcal/mol): -1355.010304132
Atomization free energy at 298.15 K (kcal/mol): -1253.2772900341