Molecule SMILES: c1c(ocn1)CO
Rotational constants A, B, C (GHz): 7.64752, 1.95347, 1.59203
Dipole moment mu (Debye): 1.7385
Isotropic polarizability alpha (Bohr^3): 51.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 718.7942
Zero-point vibrational energy (Hartree): 0.091537
Internal energy at 0 K (Hartree): -360.533387
Internal energy at 298.15 K (Hartree): -360.527283
Enthalpy at 298.15 K (Hartree): -360.526339
Free energy at 298.15 K (Hartree): -360.563802
Heat capacity at 298.15 K (cal/mol K): 21.414
Atomization energy at 0 K (kcal/mol): -1212.2940497351
Atomization energy at 298.15 K (kcal/mol): -1219.128877763
Atomization enthalpy at 298.15 K (kcal/mol): -1225.648068764
Atomization free energy at 298.15 K (kcal/mol): -1133.2423484421