Molecule SMILES: C1OC2CC3OC3C=C12
Rotational constants A, B, C (GHz): 3.65177, 1.47539, 1.16772
Dipole moment mu (Debye): 1.8766
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1030.6309
Zero-point vibrational energy (Hartree): 0.137686
Internal energy at 0 K (Hartree): -421.783857
Internal energy at 298.15 K (Hartree): -421.777008
Enthalpy at 298.15 K (Hartree): -421.776064
Free energy at 298.15 K (Hartree): -421.815083
Heat capacity at 298.15 K (cal/mol K): 27.363
Atomization energy at 0 K (kcal/mol): -1710.0316784991
Atomization energy at 298.15 K (kcal/mol): -1720.8436585691
Atomization enthalpy at 298.15 K (kcal/mol): -1730.326574577
Atomization free energy at 298.15 K (kcal/mol): -1593.486314456