Molecule SMILES: O=CC1C2CCCOC12
Rotational constants A, B, C (GHz): 2.77938, 1.22935, 1.16365
Dipole moment mu (Debye): 4.0448
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1155.6542
Zero-point vibrational energy (Hartree): 0.160457
Internal energy at 0 K (Hartree): -423.019823
Internal energy at 298.15 K (Hartree): -423.011751
Enthalpy at 298.15 K (Hartree): -423.010807
Free energy at 298.15 K (Hartree): -423.052856
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1857.759847279
Atomization energy at 298.15 K (kcal/mol): -1869.58148933
Atomization enthalpy at 298.15 K (kcal/mol): -1880.250397348
Atomization free energy at 298.15 K (kcal/mol): -1728.9774302271