Molecule SMILES: CC1=C(COCOC1)C
Rotational constants A, B, C (GHz): 2.28307, 1.54464, 0.99451
Dipole moment mu (Debye): 2.0057
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1239.7667
Zero-point vibrational energy (Hartree): 0.182528
Internal energy at 0 K (Hartree): -424.224824
Internal energy at 298.15 K (Hartree): -424.215643
Enthalpy at 298.15 K (Hartree): -424.214699
Free energy at 298.15 K (Hartree): -424.25861
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1986.0571998741
Atomization energy at 298.15 K (kcal/mol): -1998.9600399321
Atomization enthalpy at 298.15 K (kcal/mol): -2010.81493996
Atomization free energy at 298.15 K (kcal/mol): -1844.376335327