Molecule SMILES: C1C2OCC3OC12C=C3
Rotational constants A, B, C (GHz): 2.63595, 2.30314, 1.63376
Dipole moment mu (Debye): 2.0197
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 855.501
Zero-point vibrational energy (Hartree): 0.137893
Internal energy at 0 K (Hartree): -421.770948
Internal energy at 298.15 K (Hartree): -421.764575
Enthalpy at 298.15 K (Hartree): -421.763631
Free energy at 298.15 K (Hartree): -421.801222
Heat capacity at 298.15 K (cal/mol K): 27.119
Atomization energy at 0 K (kcal/mol): -1701.931164818
Atomization energy at 298.15 K (kcal/mol): -1713.0418391721
Atomization enthalpy at 298.15 K (kcal/mol): -1722.52475518
Atomization free energy at 298.15 K (kcal/mol): -1584.788412207