Molecule SMILES: CC1=CCC2=CCOC12
Rotational constants A, B, C (GHz): 2.70826, 1.69307, 1.11373
Dipole moment mu (Debye): 1.2932
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1107.8021
Zero-point vibrational energy (Hartree): 0.160376
Internal energy at 0 K (Hartree): -385.902505
Internal energy at 298.15 K (Hartree): -385.89466
Enthalpy at 298.15 K (Hartree): -385.893716
Free energy at 298.15 K (Hartree): -385.934747
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1920.8175991801
Atomization energy at 298.15 K (kcal/mol): -1932.7823132831
Atomization enthalpy at 298.15 K (kcal/mol): -1943.451221301
Atomization free energy at 298.15 K (kcal/mol): -1791.7948461811