Molecule SMILES: C1OCC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 3.64075, 1.49933, 1.21578
Dipole moment mu (Debye): 1.3268
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1011.3261
Zero-point vibrational energy (Hartree): 0.137447
Internal energy at 0 K (Hartree): -421.766662
Internal energy at 298.15 K (Hartree): -421.759834
Enthalpy at 298.15 K (Hartree): -421.75889
Free energy at 298.15 K (Hartree): -421.797768
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1699.2416612441
Atomization energy at 298.15 K (kcal/mol): -1710.066819003
Atomization enthalpy at 298.15 K (kcal/mol): -1719.549735011
Atomization free energy at 298.15 K (kcal/mol): -1582.6209961211