Molecule SMILES: CC1C=CC2CCOC12
Rotational constants A, B, C (GHz): 2.58857, 1.74639, 1.2745
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1064.679
Zero-point vibrational energy (Hartree): 0.185202
Internal energy at 0 K (Hartree): -387.115356
Internal energy at 298.15 K (Hartree): -387.107475
Enthalpy at 298.15 K (Hartree): -387.10653
Free energy at 298.15 K (Hartree): -387.147828
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -2054.0408974251
Atomization energy at 298.15 K (kcal/mol): -2067.7601266921
Atomization enthalpy at 298.15 K (kcal/mol): -2079.614399211
Atomization free energy at 298.15 K (kcal/mol): -1911.7915097241