Molecule SMILES: O=CCOC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.15642, 0.78095, 0.76617
Dipole moment mu (Debye): 2.7462
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1513.3854
Zero-point vibrational energy (Hartree): 0.157776
Internal energy at 0 K (Hartree): -422.974544
Internal energy at 298.15 K (Hartree): -422.965936
Enthalpy at 298.15 K (Hartree): -422.964992
Free energy at 298.15 K (Hartree): -423.009504
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1829.346867268
Atomization energy at 298.15 K (kcal/mol): -1840.832164495
Atomization enthalpy at 298.15 K (kcal/mol): -1851.501072513
Atomization free energy at 298.15 K (kcal/mol): -1701.773660059