Molecule SMILES: c1c(non1)C(=O)CO
Rotational constants A, B, C (GHz): 4.69276, 0.99144, 0.82268
Dipole moment mu (Debye): 1.9217
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1271.9198
Zero-point vibrational energy (Hartree): 0.087739
Internal energy at 0 K (Hartree): -489.839811
Internal energy at 298.15 K (Hartree): -489.831754
Enthalpy at 298.15 K (Hartree): -489.83081
Free energy at 298.15 K (Hartree): -489.873472
Heat capacity at 298.15 K (cal/mol K): 27.657
Atomization energy at 0 K (kcal/mol): -1311.6017415481
Atomization energy at 298.15 K (kcal/mol): -1318.099597243
Atomization enthalpy at 298.15 K (kcal/mol): -1325.210529231
Atomization free energy at 298.15 K (kcal/mol): -1222.4540479541