Molecule SMILES: CCC1OC(C)C1CO
Rotational constants A, B, C (GHz): 2.43938, 1.09582, 0.86305
Dipole moment mu (Debye): 2.0979
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1449.8856
Zero-point vibrational energy (Hartree): 0.204079
Internal energy at 0 K (Hartree): -425.413062
Internal energy at 298.15 K (Hartree): -425.402489
Enthalpy at 298.15 K (Hartree): -425.401545
Free energy at 298.15 K (Hartree): -425.449223
Heat capacity at 298.15 K (cal/mol K): 38.286
Atomization energy at 0 K (kcal/mol): -2103.8356191021
Atomization energy at 298.15 K (kcal/mol): -2117.64207212
Atomization enthalpy at 298.15 K (kcal/mol): -2130.682964158
Atomization free energy at 298.15 K (kcal/mol): -1950.274126658