Molecule SMILES: C#Cc1c(ocn1)CO
Rotational constants A, B, C (GHz): 2.24055, 1.73087, 0.99668
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1105.5474
Zero-point vibrational energy (Hartree): 0.10031
Internal energy at 0 K (Hartree): -436.675499
Internal energy at 298.15 K (Hartree): -436.66731
Enthalpy at 298.15 K (Hartree): -436.666365
Free energy at 298.15 K (Hartree): -436.709065
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1493.774506847
Atomization energy at 298.15 K (kcal/mol): -1501.0793391161
Atomization enthalpy at 298.15 K (kcal/mol): -1508.7826396
Atomization free energy at 298.15 K (kcal/mol): -1398.4458496031