Molecule SMILES: c1c(nco1)CO
Rotational constants A, B, C (GHz): 7.66386, 1.97544, 1.58613
Dipole moment mu (Debye): 1.1142
Isotropic polarizability alpha (Bohr^3): 50.99
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 718.2476
Zero-point vibrational energy (Hartree): 0.091162
Internal energy at 0 K (Hartree): -360.532987
Internal energy at 298.15 K (Hartree): -360.526716
Enthalpy at 298.15 K (Hartree): -360.525772
Free energy at 298.15 K (Hartree): -360.563644
Heat capacity at 298.15 K (cal/mol K): 21.719
Atomization energy at 0 K (kcal/mol): -1212.043046135
Atomization energy at 298.15 K (kcal/mol): -1218.7730801601
Atomization enthalpy at 298.15 K (kcal/mol): -1225.292271161
Atomization free energy at 298.15 K (kcal/mol): -1133.14320202