Molecule SMILES: CC1=CC2CC2COC1
Rotational constants A, B, C (GHz): 2.72444, 1.4617, 1.07298
Dipole moment mu (Debye): 1.062
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1190.9543
Zero-point vibrational energy (Hartree): 0.18411
Internal energy at 0 K (Hartree): -387.083309
Internal energy at 298.15 K (Hartree): -387.07499
Enthalpy at 298.15 K (Hartree): -387.074045
Free energy at 298.15 K (Hartree): -387.116057
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -2033.9311165021
Atomization energy at 298.15 K (kcal/mol): -2047.3754968271
Atomization enthalpy at 298.15 K (kcal/mol): -2059.229769346
Atomization free energy at 298.15 K (kcal/mol): -1891.8549212851