Molecule SMILES: CCOC1CC=CC1C
Rotational constants A, B, C (GHz): 3.11006, 1.01672, 0.83438
Dipole moment mu (Debye): 0.9028
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1477.3825
Zero-point vibrational energy (Hartree): 0.205221
Internal energy at 0 K (Hartree): -388.302079
Internal energy at 298.15 K (Hartree): -388.292241
Enthalpy at 298.15 K (Hartree): -388.291297
Free energy at 298.15 K (Hartree): -388.337243
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -2170.868640518
Atomization energy at 298.15 K (kcal/mol): -2185.13694016
Atomization enthalpy at 298.15 K (kcal/mol): -2198.177832198
Atomization free energy at 298.15 K (kcal/mol): -2016.937545273