Molecule SMILES: c1c(ncnn1)OC=O
Rotational constants A, B, C (GHz): 5.78436, 1.00181, 0.85568
Dipole moment mu (Debye): 1.1327
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1212.786
Zero-point vibrational energy (Hartree): 0.077966
Internal energy at 0 K (Hartree): -468.830745
Internal energy at 298.15 K (Hartree): -468.823556
Enthalpy at 298.15 K (Hartree): -468.822611
Free energy at 298.15 K (Hartree): -468.863633
Heat capacity at 298.15 K (cal/mol K): 24.732
Atomization energy at 0 K (kcal/mol): -1293.984426373
Atomization energy at 298.15 K (kcal/mol): -1300.1384071361
Atomization enthalpy at 298.15 K (kcal/mol): -1306.65571561
Atomization free energy at 298.15 K (kcal/mol): -1210.985065961