Molecule SMILES: CC1C2OCC=CC12
Rotational constants A, B, C (GHz): 3.30026, 2.04068, 1.75805
Dipole moment mu (Debye): 1.1404
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 842.2953
Zero-point vibrational energy (Hartree): 0.155008
Internal energy at 0 K (Hartree): -347.791472
Internal energy at 298.15 K (Hartree): -347.784212
Enthalpy at 298.15 K (Hartree): -347.783268
Free energy at 298.15 K (Hartree): -347.822744
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1754.991443331
Atomization energy at 298.15 K (kcal/mol): -1766.4340699461
Atomization enthalpy at 298.15 K (kcal/mol): -1776.510609468
Atomization free energy at 298.15 K (kcal/mol): -1634.487125007