Molecule SMILES: O=CC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.21435, 1.39018, 1.28097
Dipole moment mu (Debye): 2.1556
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1050.1589
Zero-point vibrational energy (Hartree): 0.160513
Internal energy at 0 K (Hartree): -423.020916
Internal energy at 298.15 K (Hartree): -423.013407
Enthalpy at 298.15 K (Hartree): -423.012463
Free energy at 298.15 K (Hartree): -423.053061
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1858.4457146161
Atomization energy at 298.15 K (kcal/mol): -1870.6206442341
Atomization enthalpy at 298.15 K (kcal/mol): -1881.289552252
Atomization free energy at 298.15 K (kcal/mol): -1729.106069572