Molecule SMILES: CC1C2OC11CC=CC21
Rotational constants A, B, C (GHz): 3.00973, 1.5969, 1.44759
Dipole moment mu (Debye): 1.9766
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 996.579
Zero-point vibrational energy (Hartree): 0.159644
Internal energy at 0 K (Hartree): -385.799936
Internal energy at 298.15 K (Hartree): -385.792657
Enthalpy at 298.15 K (Hartree): -385.791713
Free energy at 298.15 K (Hartree): -385.831116
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1856.4546285591
Atomization energy at 298.15 K (kcal/mol): -1868.774512756
Atomization enthalpy at 298.15 K (kcal/mol): -1879.443420774
Atomization free energy at 298.15 K (kcal/mol): -1726.765461002