Molecule SMILES: OC1C2CC3(COC3)C12
Rotational constants A, B, C (GHz): 3.26895, 1.35521, 1.17272
Dipole moment mu (Debye): 3.3119
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1091.5815
Zero-point vibrational energy (Hartree): 0.159461
Internal energy at 0 K (Hartree): -422.96307
Internal energy at 298.15 K (Hartree): -422.955023
Enthalpy at 298.15 K (Hartree): -422.954079
Free energy at 298.15 K (Hartree): -422.995952
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1822.1468290021
Atomization energy at 298.15 K (kcal/mol): -1833.984158778
Atomization enthalpy at 298.15 K (kcal/mol): -1844.653066796
Atomization free energy at 298.15 K (kcal/mol): -1693.2696580911