Molecule SMILES: Cc1cocc(c1=O)C
Rotational constants A, B, C (GHz): 2.35891, 1.75947, 1.02036
Dipole moment mu (Debye): 3.0041
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1142.0384
Zero-point vibrational energy (Hartree): 0.135974
Internal energy at 0 K (Hartree): -421.890042
Internal energy at 298.15 K (Hartree): -421.881533
Enthalpy at 298.15 K (Hartree): -421.880589
Free energy at 298.15 K (Hartree): -421.923125
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1776.6637216641
Atomization energy at 298.15 K (kcal/mol): -1786.434036794
Atomization enthalpy at 298.15 K (kcal/mol): -1795.916952802
Atomization free energy at 298.15 K (kcal/mol): -1661.2836418341