Molecule SMILES: CC1C2COC(C)C12
Rotational constants A, B, C (GHz): 2.75124, 2.1321, 1.74139
Dipole moment mu (Debye): 1.3845
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 886.8457
Zero-point vibrational energy (Hartree): 0.178153
Internal energy at 0 K (Hartree): -349.004857
Internal energy at 298.15 K (Hartree): -348.997071
Enthalpy at 298.15 K (Hartree): -348.996126
Free energy at 298.15 K (Hartree): -349.036399
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1888.5498313821
Atomization energy at 298.15 K (kcal/mol): -1901.4394937511
Atomization enthalpy at 298.15 K (kcal/mol): -1912.701397774
Atomization free energy at 298.15 K (kcal/mol): -1754.8439787161