Molecule SMILES: C1OC2COCC2=C1
Rotational constants A, B, C (GHz): 4.45957, 1.97034, 1.46887
Dipole moment mu (Debye): 1.8697
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 835.4536
Zero-point vibrational energy (Hartree): 0.132638
Internal energy at 0 K (Hartree): -383.730092
Internal energy at 298.15 K (Hartree): -383.723647
Enthalpy at 298.15 K (Hartree): -383.722703
Free energy at 298.15 K (Hartree): -383.760811
Heat capacity at 298.15 K (cal/mol K): 24.519
Atomization energy at 0 K (kcal/mol): -1580.1417080621
Atomization energy at 298.15 K (kcal/mol): -1590.3180215151
Atomization enthalpy at 298.15 K (kcal/mol): -1599.208569027
Atomization free energy at 298.15 K (kcal/mol): -1472.405315361