Molecule SMILES: C1OC2C=CCC3OC123
Rotational constants A, B, C (GHz): 2.6626, 1.93198, 1.29676
Dipole moment mu (Debye): 1.7417
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 970.598
Zero-point vibrational energy (Hartree): 0.137336
Internal energy at 0 K (Hartree): -421.792927
Internal energy at 298.15 K (Hartree): -421.785991
Enthalpy at 298.15 K (Hartree): -421.785047
Free energy at 298.15 K (Hartree): -421.824224
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1715.7231851291
Atomization energy at 298.15 K (kcal/mol): -1726.4805719161
Atomization enthalpy at 298.15 K (kcal/mol): -1735.963487924
Atomization free energy at 298.15 K (kcal/mol): -1599.222374225