Molecule SMILES: c1c(oc(n1)O)NC=O
Rotational constants A, B, C (GHz): 4.22187, 1.0098, 0.94995
Dipole moment mu (Debye): 3.2427
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1202.8981
Zero-point vibrational energy (Hartree): 0.089979
Internal energy at 0 K (Hartree): -489.93388
Internal energy at 298.15 K (Hartree): -489.926159
Enthalpy at 298.15 K (Hartree): -489.925215
Free energy at 298.15 K (Hartree): -489.967752
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1370.630885669
Atomization energy at 298.15 K (kcal/mol): -1377.339584388
Atomization enthalpy at 298.15 K (kcal/mol): -1384.450516376
Atomization free energy at 298.15 K (kcal/mol): -1281.615596474