Molecule SMILES: c1c(oc(=O)o1)NC=O
Rotational constants A, B, C (GHz): 5.72598, 1.00252, 0.85315
Dipole moment mu (Debye): 4.1935
Isotropic polarizability alpha (Bohr^3): 58.98
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1214.3128
Zero-point vibrational energy (Hartree): 0.077534
Internal energy at 0 K (Hartree): -509.826193
Internal energy at 298.15 K (Hartree): -509.818824
Enthalpy at 298.15 K (Hartree): -509.81788
Free energy at 298.15 K (Hartree): -509.858685
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1315.3272624811
Atomization energy at 298.15 K (kcal/mol): -1321.368291624
Atomization enthalpy at 298.15 K (kcal/mol): -1327.8862276071
Atomization free energy at 298.15 K (kcal/mol): -1232.183574999