Molecule SMILES: C1C2CC3=CCCOC123
Rotational constants A, B, C (GHz): 3.11363, 1.70607, 1.2359
Dipole moment mu (Debye): 0.7215
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1033.2391
Zero-point vibrational energy (Hartree): 0.161328
Internal energy at 0 K (Hartree): -385.857161
Internal energy at 298.15 K (Hartree): -385.850021
Enthalpy at 298.15 K (Hartree): -385.849077
Free energy at 298.15 K (Hartree): -385.888376
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1892.3638310841
Atomization energy at 298.15 K (kcal/mol): -1904.7709390321
Atomization enthalpy at 298.15 K (kcal/mol): -1915.43984705
Atomization free energy at 298.15 K (kcal/mol): -1762.6966263421