Molecule SMILES: C#Cc1ncco1
Rotational constants A, B, C (GHz): 9.64623, 2.07877, 1.71022
Dipole moment mu (Debye): 1.4875
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 664.2358
Zero-point vibrational energy (Hartree): 0.067428
Internal energy at 0 K (Hartree): -322.169697
Internal energy at 298.15 K (Hartree): -322.16418
Enthalpy at 298.15 K (Hartree): -322.163236
Free energy at 298.15 K (Hartree): -322.198917
Heat capacity at 298.15 K (cal/mol K): 20.134
Atomization energy at 0 K (kcal/mol): -1121.093774202
Atomization energy at 298.15 K (kcal/mol): -1126.520472034
Atomization enthalpy at 298.15 K (kcal/mol): -1131.853671025
Atomization free energy at 298.15 K (kcal/mol): -1054.919185098