Molecule SMILES: c1coc(=O)nc1O
Rotational constants A, B, C (GHz): 3.97439, 2.05279, 1.35363
Dipole moment mu (Debye): 4.5691
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 805.0408
Zero-point vibrational energy (Hartree): 0.073577
Internal energy at 0 K (Hartree): -434.607739
Internal energy at 298.15 K (Hartree): -434.601707
Enthalpy at 298.15 K (Hartree): -434.600763
Free energy at 298.15 K (Hartree): -434.638136
Heat capacity at 298.15 K (cal/mol K): 22.484
Atomization energy at 0 K (kcal/mol): -1218.769315106
Atomization energy at 298.15 K (kcal/mol): -1224.760771038
Atomization enthalpy at 298.15 K (kcal/mol): -1230.686338525
Atomization free energy at 298.15 K (kcal/mol): -1143.694138346