Molecule SMILES: C(=O)Oc1c(non1)O
Rotational constants A, B, C (GHz): 3.58161, 1.13798, 0.87264
Dipole moment mu (Debye): 2.5256
Isotropic polarizability alpha (Bohr^3): 55.4
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1180.5099
Zero-point vibrational energy (Hartree): 0.064339
Internal energy at 0 K (Hartree): -525.78337
Internal energy at 298.15 K (Hartree): -525.775913
Enthalpy at 298.15 K (Hartree): -525.774969
Free energy at 298.15 K (Hartree): -525.816245
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1139.85127323
Atomization energy at 298.15 K (kcal/mol): -1144.947901328
Atomization enthalpy at 298.15 K (kcal/mol): -1150.872841306
Atomization free energy at 298.15 K (kcal/mol): -1063.325295662