Molecule SMILES: C#Cc1c(nco1)C=O
Rotational constants A, B, C (GHz): 2.36618, 1.58695, 0.94988
Dipole moment mu (Debye): 4.3664
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1116.4697
Zero-point vibrational energy (Hartree): 0.076826
Internal energy at 0 K (Hartree): -435.490231
Internal energy at 298.15 K (Hartree): -435.482744
Enthalpy at 298.15 K (Hartree): -435.4818
Free energy at 298.15 K (Hartree): -435.522631
Heat capacity at 298.15 K (cal/mol K): 26.839
Atomization energy at 0 K (kcal/mol): -1377.8597893491
Atomization energy at 298.15 K (kcal/mol): -1383.828027448
Atomization enthalpy at 298.15 K (kcal/mol): -1390.345963431
Atomization free energy at 298.15 K (kcal/mol): -1295.170418383