Molecule SMILES: CC1COC2CC2(C)C1
Rotational constants A, B, C (GHz): 2.55475, 1.39674, 1.06211
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1246.6967
Zero-point vibrational energy (Hartree): 0.206416
Internal energy at 0 K (Hartree): -388.289482
Internal energy at 298.15 K (Hartree): -388.280496
Enthalpy at 298.15 K (Hartree): -388.279551
Free energy at 298.15 K (Hartree): -388.322567
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -2162.9639096451
Atomization energy at 298.15 K (kcal/mol): -2177.7668469551
Atomization enthalpy at 298.15 K (kcal/mol): -2190.807111484
Atomization free energy at 298.15 K (kcal/mol): -2007.728223189