Molecule SMILES: CC1C2CC1OC(C)C2
Rotational constants A, B, C (GHz): 3.21499, 1.22862, 1.17317
Dipole moment mu (Debye): 1.2761
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1216.607
Zero-point vibrational energy (Hartree): 0.20727
Internal energy at 0 K (Hartree): -388.289809
Internal energy at 298.15 K (Hartree): -388.28128
Enthalpy at 298.15 K (Hartree): -388.280335
Free energy at 298.15 K (Hartree): -388.322365
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -2163.169105088
Atomization energy at 298.15 K (kcal/mol): -2178.2588140111
Atomization enthalpy at 298.15 K (kcal/mol): -2191.29907854
Atomization free energy at 298.15 K (kcal/mol): -2007.601466371