Molecule SMILES: OC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.48771, 2.4185, 2.14589
Dipole moment mu (Debye): 2.217
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 692.4907
Zero-point vibrational energy (Hartree): 0.107683
Internal energy at 0 K (Hartree): -382.483028
Internal energy at 298.15 K (Hartree): -382.477086
Enthalpy at 298.15 K (Hartree): -382.476142
Free energy at 298.15 K (Hartree): -382.5126
Heat capacity at 298.15 K (cal/mol K): 24.513
Atomization energy at 0 K (kcal/mol): -1425.4494444
Atomization energy at 298.15 K (kcal/mol): -1434.164289392
Atomization enthalpy at 298.15 K (kcal/mol): -1441.868844894
Atomization free energy at 298.15 K (kcal/mol): -1330.3642606481