Molecule SMILES: C(=O)c1nc(no1)O
Rotational constants A, B, C (GHz): 7.65381, 1.35728, 1.15284
Dipole moment mu (Debye): 3.6952
Isotropic polarizability alpha (Bohr^3): 52.01
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.1054
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 912.3009
Zero-point vibrational energy (Hartree): 0.060331
Internal energy at 0 K (Hartree): -450.597429
Internal energy at 298.15 K (Hartree): -450.591037
Enthalpy at 298.15 K (Hartree): -450.590093
Free energy at 298.15 K (Hartree): -450.628309
Heat capacity at 298.15 K (cal/mol K): 22.3
Atomization energy at 0 K (kcal/mol): -1063.695525972
Atomization energy at 298.15 K (kcal/mol): -1068.571898411
Atomization enthalpy at 298.15 K (kcal/mol): -1073.904469893
Atomization free energy at 298.15 K (kcal/mol): -995.300810026