Molecule SMILES: CC12CC1(O)CCO2
Rotational constants A, B, C (GHz): 2.71938, 2.41114, 1.66298
Dipole moment mu (Debye): 2.1437
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 846.523
Zero-point vibrational energy (Hartree): 0.153356
Internal energy at 0 K (Hartree): -384.930845
Internal energy at 298.15 K (Hartree): -384.923088
Enthalpy at 298.15 K (Hartree): -384.922144
Free energy at 298.15 K (Hartree): -384.962224
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1705.773402425
Atomization energy at 298.15 K (kcal/mol): -1716.9035295581
Atomization enthalpy at 298.15 K (kcal/mol): -1726.98006908
Atomization free energy at 298.15 K (kcal/mol): -1585.080203892