Molecule SMILES: CCc1cnoc1OC
Rotational constants A, B, C (GHz): 2.33662, 1.37398, 0.9263
Dipole moment mu (Debye): 2.4562
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1288.5474
Zero-point vibrational energy (Hartree): 0.146866
Internal energy at 0 K (Hartree): -439.079234
Internal energy at 298.15 K (Hartree): -439.070016
Enthalpy at 298.15 K (Hartree): -439.069072
Free energy at 298.15 K (Hartree): -439.114563
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1746.4366131341
Atomization energy at 298.15 K (kcal/mol): -1756.649949618
Atomization enthalpy at 298.15 K (kcal/mol): -1766.7258616311
Atomization free energy at 298.15 K (kcal/mol): -1625.472330713