Molecule SMILES: c1nc(oc(=O)n1)CO
Rotational constants A, B, C (GHz): 4.01552, 1.19155, 0.92414
Dipole moment mu (Debye): 2.386
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1153.8211
Zero-point vibrational energy (Hartree): 0.088995
Internal energy at 0 K (Hartree): -489.933284
Internal energy at 298.15 K (Hartree): -489.925482
Enthalpy at 298.15 K (Hartree): -489.924538
Free energy at 298.15 K (Hartree): -489.966618
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1370.2568903051
Atomization energy at 298.15 K (kcal/mol): -1376.914760795
Atomization enthalpy at 298.15 K (kcal/mol): -1384.025692783
Atomization free energy at 298.15 K (kcal/mol): -1280.904001268