Molecule SMILES: COC1CC2=CCOC12
Rotational constants A, B, C (GHz): 3.05484, 1.33468, 1.19204
Dipole moment mu (Debye): 2.1652
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1129.6472
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -422.975798
Internal energy at 298.15 K (Hartree): -422.967499
Enthalpy at 298.15 K (Hartree): -422.966555
Free energy at 298.15 K (Hartree): -423.008994
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1830.1337635541
Atomization energy at 298.15 K (kcal/mol): -1841.8129610621
Atomization enthalpy at 298.15 K (kcal/mol): -1852.48186908
Atomization free energy at 298.15 K (kcal/mol): -1701.453630469