Molecule SMILES: CCOCc1c[nH]nc1
Rotational constants A, B, C (GHz): 5.62812, 0.73078, 0.65474
Dipole moment mu (Debye): 2.1152
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1698.1915
Zero-point vibrational energy (Hartree): 0.160141
Internal energy at 0 K (Hartree): -419.219646
Internal energy at 298.15 K (Hartree): -419.210467
Enthalpy at 298.15 K (Hartree): -419.209523
Free energy at 298.15 K (Hartree): -419.255793
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1822.2754683471
Atomization energy at 298.15 K (kcal/mol): -1833.401830426
Atomization enthalpy at 298.15 K (kcal/mol): -1844.070738444
Atomization free energy at 298.15 K (kcal/mol): -1695.086924155