Molecule SMILES: CC1OC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.30437, 1.66331, 1.17809
Dipole moment mu (Debye): 1.6009
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1112.7856
Zero-point vibrational energy (Hartree): 0.157144
Internal energy at 0 K (Hartree): -422.971526
Internal energy at 298.15 K (Hartree): -422.962936
Enthalpy at 298.15 K (Hartree): -422.961992
Free energy at 298.15 K (Hartree): -423.004714
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1827.4530451061
Atomization energy at 298.15 K (kcal/mol): -1838.949637495
Atomization enthalpy at 298.15 K (kcal/mol): -1849.618545513
Atomization free energy at 298.15 K (kcal/mol): -1698.767891949