Molecule SMILES: Cc1nc(co1)O
Rotational constants A, B, C (GHz): 7.13045, 2.15289, 1.6708
Dipole moment mu (Debye): 1.1474
Isotropic polarizability alpha (Bohr^3): 52.27
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 701.6757
Zero-point vibrational energy (Hartree): 0.090513
Internal energy at 0 K (Hartree): -360.554015
Internal energy at 298.15 K (Hartree): -360.547651
Enthalpy at 298.15 K (Hartree): -360.546706
Free energy at 298.15 K (Hartree): -360.584384
Heat capacity at 298.15 K (cal/mol K): 22.795
Atomization energy at 0 K (kcal/mol): -1225.238305387
Atomization energy at 298.15 K (kcal/mol): -1231.909981075
Atomization enthalpy at 298.15 K (kcal/mol): -1238.428544567
Atomization free energy at 298.15 K (kcal/mol): -1146.15773868