Molecule SMILES: OC12CC=CC3C1OC23
Rotational constants A, B, C (GHz): 2.85484, 2.03231, 1.3736
Dipole moment mu (Debye): 1.6735
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 919.6374
Zero-point vibrational energy (Hartree): 0.137425
Internal energy at 0 K (Hartree): -421.771724
Internal energy at 298.15 K (Hartree): -421.765184
Enthalpy at 298.15 K (Hartree): -421.76424
Free energy at 298.15 K (Hartree): -421.802164
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1702.4181118021
Atomization energy at 298.15 K (kcal/mol): -1713.423992153
Atomization enthalpy at 298.15 K (kcal/mol): -1722.906908161
Atomization free energy at 298.15 K (kcal/mol): -1585.379525685