Molecule SMILES: Cn1c(c[nH]c1=O)OC
Rotational constants A, B, C (GHz): 3.07093, 1.35035, 1.00106
Dipole moment mu (Debye): 3.7061
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1167.7982
Zero-point vibrational energy (Hartree): 0.135516
Internal energy at 0 K (Hartree): -455.1867
Internal energy at 298.15 K (Hartree): -455.177314
Enthalpy at 298.15 K (Hartree): -455.17637
Free energy at 298.15 K (Hartree): -455.221306
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1665.268323984
Atomization energy at 298.15 K (kcal/mol): -1674.4870587031
Atomization enthalpy at 298.15 K (kcal/mol): -1683.9699747111
Atomization free energy at 298.15 K (kcal/mol): -1550.2277265231