Molecule SMILES: CC1C2OC3C(C)C1C23
Rotational constants A, B, C (GHz): 2.1893, 1.99057, 1.53075
Dipole moment mu (Debye): 1.6625
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1001.3939
Zero-point vibrational energy (Hartree): 0.183428
Internal energy at 0 K (Hartree): -387.04666
Internal energy at 298.15 K (Hartree): -387.038708
Enthalpy at 298.15 K (Hartree): -387.037764
Free energy at 298.15 K (Hartree): -387.078737
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -2010.933539161
Atomization energy at 298.15 K (kcal/mol): -2024.608215289
Atomization enthalpy at 298.15 K (kcal/mol): -2036.463115317
Atomization free energy at 298.15 K (kcal/mol): -1868.436285405