Molecule SMILES: c1nc(oc(=O)n1)N
Rotational constants A, B, C (GHz): 4.12763, 2.10024, 1.39197
Dipole moment mu (Debye): 5.7828
Isotropic polarizability alpha (Bohr^3): 56.11
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 790.9731
Zero-point vibrational energy (Hartree): 0.073619
Internal energy at 0 K (Hartree): -430.794203
Internal energy at 298.15 K (Hartree): -430.787629
Enthalpy at 298.15 K (Hartree): -430.786685
Free energy at 298.15 K (Hartree): -430.825104
Heat capacity at 298.15 K (cal/mol K): 23.632
Atomization energy at 0 K (kcal/mol): -1174.902043443
Atomization energy at 298.15 K (kcal/mol): -1180.552761988
Atomization enthalpy at 298.15 K (kcal/mol): -1186.478329475
Atomization free energy at 298.15 K (kcal/mol): -1099.782941053