Molecule SMILES: CCC1COC(CC)C1
Rotational constants A, B, C (GHz): 4.76942, 0.75547, 0.68991
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1764.331
Zero-point vibrational energy (Hartree): 0.228896
Internal energy at 0 K (Hartree): -389.514607
Internal energy at 298.15 K (Hartree): -389.504212
Enthalpy at 298.15 K (Hartree): -389.503268
Free energy at 298.15 K (Hartree): -389.550762
Heat capacity at 298.15 K (cal/mol K): 38.109
Atomization energy at 0 K (kcal/mol): -2303.8892533561
Atomization energy at 298.15 K (kcal/mol): -2319.5851359731
Atomization enthalpy at 298.15 K (kcal/mol): -2333.812020021
Atomization free energy at 298.15 K (kcal/mol): -2137.2090577581