Molecule SMILES: CC1OC11CC=CC1
Rotational constants A, B, C (GHz): 4.50528, 1.55365, 1.34379
Dipole moment mu (Debye): 1.7389
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 966.7874
Zero-point vibrational energy (Hartree): 0.153474
Internal energy at 0 K (Hartree): -347.80529
Internal energy at 298.15 K (Hartree): -347.797687
Enthalpy at 298.15 K (Hartree): -347.796743
Free energy at 298.15 K (Hartree): -347.837292
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1763.6623626931
Atomization energy at 298.15 K (kcal/mol): -1774.889753721
Atomization enthalpy at 298.15 K (kcal/mol): -1784.966293243
Atomization free energy at 298.15 K (kcal/mol): -1643.616125939