Molecule SMILES: COC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.52059, 1.67189, 1.37378
Dipole moment mu (Debye): 2.7628
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 911.4802
Zero-point vibrational energy (Hartree): 0.130198
Internal energy at 0 K (Hartree): -383.701367
Internal energy at 298.15 K (Hartree): -383.694134
Enthalpy at 298.15 K (Hartree): -383.69319
Free energy at 298.15 K (Hartree): -383.733151
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1562.1165120371
Atomization energy at 298.15 K (kcal/mol): -1571.798348398
Atomization enthalpy at 298.15 K (kcal/mol): -1580.68889591
Atomization free energy at 298.15 K (kcal/mol): -1455.0484164211