Molecule SMILES: CC12C=CCOC1C2O
Rotational constants A, B, C (GHz): 2.19511, 1.77462, 1.3988
Dipole moment mu (Debye): 2.1349
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1031.1337
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -423.007778
Internal energy at 298.15 K (Hartree): -422.999476
Enthalpy at 298.15 K (Hartree): -422.998532
Free energy at 298.15 K (Hartree): -423.040145
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1850.201501374
Atomization energy at 298.15 K (kcal/mol): -1861.8788163551
Atomization enthalpy at 298.15 K (kcal/mol): -1872.5477243731
Atomization free energy at 298.15 K (kcal/mol): -1721.0011633281