Molecule SMILES: C1OC2C=CC3OCC123
Rotational constants A, B, C (GHz): 2.77946, 1.933, 1.38903
Dipole moment mu (Debye): 0.3039
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 931.8494
Zero-point vibrational energy (Hartree): 0.137784
Internal energy at 0 K (Hartree): -421.786454
Internal energy at 298.15 K (Hartree): -421.779696
Enthalpy at 298.15 K (Hartree): -421.778751
Free energy at 298.15 K (Hartree): -421.817635
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1711.6613193721
Atomization energy at 298.15 K (kcal/mol): -1722.530402761
Atomization enthalpy at 298.15 K (kcal/mol): -1732.01269126
Atomization free energy at 298.15 K (kcal/mol): -1595.0877174241