Molecule SMILES: c1nc(no1)NC=O
Rotational constants A, B, C (GHz): 6.31335, 1.48985, 1.2054
Dipole moment mu (Debye): 4.2393
Isotropic polarizability alpha (Bohr^3): 54.32
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 891.0788
Zero-point vibrational energy (Hartree): 0.073503
Internal energy at 0 K (Hartree): -430.735863
Internal energy at 298.15 K (Hartree): -430.729491
Enthalpy at 298.15 K (Hartree): -430.728546
Free energy at 298.15 K (Hartree): -430.767106
Heat capacity at 298.15 K (cal/mol K): 22.104
Atomization energy at 0 K (kcal/mol): -1138.293168383
Atomization energy at 298.15 K (kcal/mol): -1144.070643746
Atomization enthalpy at 298.15 K (kcal/mol): -1149.995583724
Atomization free energy at 298.15 K (kcal/mol): -1063.388674071