Molecule SMILES: CC1COCC(C)(C)C1
Rotational constants A, B, C (GHz): 2.36525, 1.29687, 1.06651
Dipole moment mu (Debye): 1.2422
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1309.4906
Zero-point vibrational energy (Hartree): 0.229069
Internal energy at 0 K (Hartree): -389.516825
Internal energy at 298.15 K (Hartree): -389.507049
Enthalpy at 298.15 K (Hartree): -389.506105
Free energy at 298.15 K (Hartree): -389.550409
Heat capacity at 298.15 K (cal/mol K): 38.643
Atomization energy at 0 K (kcal/mol): -2305.281068318
Atomization energy at 298.15 K (kcal/mol): -2321.365379006
Atomization enthalpy at 298.15 K (kcal/mol): -2335.592263054
Atomization free energy at 298.15 K (kcal/mol): -2136.987547081