Molecule SMILES: CCOCc1ccon1
Rotational constants A, B, C (GHz): 5.54005, 0.73402, 0.67231
Dipole moment mu (Debye): 2.7142
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1662.4721
Zero-point vibrational energy (Hartree): 0.146964
Internal energy at 0 K (Hartree): -439.072031
Internal energy at 298.15 K (Hartree): -439.063123
Enthalpy at 298.15 K (Hartree): -439.062179
Free energy at 298.15 K (Hartree): -439.107305
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1741.916665807
Atomization energy at 298.15 K (kcal/mol): -1752.324530081
Atomization enthalpy at 298.15 K (kcal/mol): -1762.400442094
Atomization free energy at 298.15 K (kcal/mol): -1620.9178703911