Molecule SMILES: OC12CC=CC1C1OC21
Rotational constants A, B, C (GHz): 2.32439, 2.10939, 1.57369
Dipole moment mu (Debye): 1.8566
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 903.6174
Zero-point vibrational energy (Hartree): 0.136136
Internal energy at 0 K (Hartree): -421.786398
Internal energy at 298.15 K (Hartree): -421.779283
Enthalpy at 298.15 K (Hartree): -421.778339
Free energy at 298.15 K (Hartree): -421.817503
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1711.6261788681
Atomization energy at 298.15 K (kcal/mol): -1722.2712415441
Atomization enthalpy at 298.15 K (kcal/mol): -1731.754157552
Atomization free energy at 298.15 K (kcal/mol): -1595.0048862361