Molecule SMILES: C1C2OC1C21CC=CC1
Rotational constants A, B, C (GHz): 3.81886, 1.42237, 1.18185
Dipole moment mu (Debye): 1.7914
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1063.7095
Zero-point vibrational energy (Hartree): 0.160266
Internal energy at 0 K (Hartree): -385.826895
Internal energy at 298.15 K (Hartree): -385.81967
Enthalpy at 298.15 K (Hartree): -385.818726
Free energy at 298.15 K (Hartree): -385.859493
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1873.37164369
Atomization energy at 298.15 K (kcal/mol): -1885.725413373
Atomization enthalpy at 298.15 K (kcal/mol): -1896.394321391
Atomization free energy at 298.15 K (kcal/mol): -1744.572283895