Molecule SMILES: CCOc1conc1O
Rotational constants A, B, C (GHz): 3.37815, 1.05381, 0.81144
Dipole moment mu (Debye): 2.7136
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1367.0844
Zero-point vibrational energy (Hartree): 0.123492
Internal energy at 0 K (Hartree): -475.003513
Internal energy at 298.15 K (Hartree): -474.995
Enthalpy at 298.15 K (Hartree): -474.994056
Free energy at 298.15 K (Hartree): -475.037299
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1562.5877712961
Atomization energy at 298.15 K (kcal/mol): -1571.465768628
Atomization enthalpy at 298.15 K (kcal/mol): -1580.355688631
Atomization free energy at 298.15 K (kcal/mol): -1453.770180588