Molecule SMILES: CC1C=CCOC11CC1
Rotational constants A, B, C (GHz): 2.22286, 1.79234, 1.29517
Dipole moment mu (Debye): 1.084
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1084.8268
Zero-point vibrational energy (Hartree): 0.183029
Internal energy at 0 K (Hartree): -387.085642
Internal energy at 298.15 K (Hartree): -387.077259
Enthalpy at 298.15 K (Hartree): -387.076315
Free energy at 298.15 K (Hartree): -387.118121
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -2035.3950949991
Atomization energy at 298.15 K (kcal/mol): -2048.7993147481
Atomization enthalpy at 298.15 K (kcal/mol): -2060.654214776
Atomization free energy at 298.15 K (kcal/mol): -1893.150099861