Molecule SMILES: OC12CC3(C1)COCC23
Rotational constants A, B, C (GHz): 3.38926, 1.47256, 1.25944
Dipole moment mu (Debye): 2.1813
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1031.0201
Zero-point vibrational energy (Hartree): 0.160868
Internal energy at 0 K (Hartree): -422.953157
Internal energy at 298.15 K (Hartree): -422.945744
Enthalpy at 298.15 K (Hartree): -422.9448
Free energy at 298.15 K (Hartree): -422.984722
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1815.926332285
Atomization energy at 298.15 K (kcal/mol): -1828.161502767
Atomization enthalpy at 298.15 K (kcal/mol): -1838.830410785
Atomization free energy at 298.15 K (kcal/mol): -1686.222732021