Molecule SMILES: OC1C2CC=CCOC12
Rotational constants A, B, C (GHz): 2.74416, 1.55717, 1.22828
Dipole moment mu (Debye): 2.1276
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1063.6539
Zero-point vibrational energy (Hartree): 0.16078
Internal energy at 0 K (Hartree): -423.00032
Internal energy at 298.15 K (Hartree): -422.992507
Enthalpy at 298.15 K (Hartree): -422.991563
Free energy at 298.15 K (Hartree): -423.032484
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1845.5215392521
Atomization energy at 298.15 K (kcal/mol): -1857.5057061341
Atomization enthalpy at 298.15 K (kcal/mol): -1868.174614152
Atomization free energy at 298.15 K (kcal/mol): -1716.193816879