Molecule SMILES: C1C2COCC=CC1O2
Rotational constants A, B, C (GHz): 2.28401, 2.1292, 1.38205
Dipole moment mu (Debye): 0.778
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 975.9793
Zero-point vibrational energy (Hartree): 0.161682
Internal energy at 0 K (Hartree): -423.002086
Internal energy at 298.15 K (Hartree): -422.994832
Enthalpy at 298.15 K (Hartree): -422.993888
Free energy at 298.15 K (Hartree): -423.033468
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1846.6297201461
Atomization energy at 298.15 K (kcal/mol): -1858.964664559
Atomization enthalpy at 298.15 K (kcal/mol): -1869.633572577
Atomization free energy at 298.15 K (kcal/mol): -1716.8112857351