Molecule SMILES: c1nc(no1)OC=O
Rotational constants A, B, C (GHz): 8.41645, 1.26662, 1.11244
Dipole moment mu (Debye): 3.4536
Isotropic polarizability alpha (Bohr^3): 49.88
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 942.7491
Zero-point vibrational energy (Hartree): 0.060571
Internal energy at 0 K (Hartree): -450.604448
Internal energy at 298.15 K (Hartree): -450.598174
Enthalpy at 298.15 K (Hartree): -450.59723
Free energy at 298.15 K (Hartree): -450.635741
Heat capacity at 298.15 K (cal/mol K): 21.086
Atomization energy at 0 K (kcal/mol): -1068.100011643
Atomization energy at 298.15 K (kcal/mol): -1073.050430144
Atomization enthalpy at 298.15 K (kcal/mol): -1078.3830016261
Atomization free energy at 298.15 K (kcal/mol): -999.964456914