Molecule SMILES: C(c1c(non1)C=O)O
Rotational constants A, B, C (GHz): 2.49354, 1.64547, 1.03023
Dipole moment mu (Debye): 1.6865
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1057.1796
Zero-point vibrational energy (Hartree): 0.088911
Internal energy at 0 K (Hartree): -489.843814
Internal energy at 298.15 K (Hartree): -489.836279
Enthalpy at 298.15 K (Hartree): -489.835335
Free energy at 298.15 K (Hartree): -489.876273
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1314.113660075
Atomization energy at 298.15 K (kcal/mol): -1320.939075468
Atomization enthalpy at 298.15 K (kcal/mol): -1328.050007456
Atomization free energy at 298.15 K (kcal/mol): -1224.211700663