Molecule SMILES: Cc1cocc1CO
Rotational constants A, B, C (GHz): 3.17427, 1.78119, 1.15735
Dipole moment mu (Debye): 2.3398
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 999.2266
Zero-point vibrational energy (Hartree): 0.130214
Internal energy at 0 K (Hartree): -383.763905
Internal energy at 298.15 K (Hartree): -383.755812
Enthalpy at 298.15 K (Hartree): -383.754867
Free energy at 298.15 K (Hartree): -383.796797
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1601.3596698791
Atomization energy at 298.15 K (kcal/mol): -1610.5018485
Atomization enthalpy at 298.15 K (kcal/mol): -1619.391768503
Atomization free energy at 298.15 K (kcal/mol): -1494.986854235