Molecule SMILES: CCC(CC)C1OC1C
Rotational constants A, B, C (GHz): 2.13118, 1.02423, 0.85321
Dipole moment mu (Debye): 1.7557
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1554.4432
Zero-point vibrational energy (Hartree): 0.226753
Internal energy at 0 K (Hartree): -389.484891
Internal energy at 298.15 K (Hartree): -389.473693
Enthalpy at 298.15 K (Hartree): -389.472749
Free energy at 298.15 K (Hartree): -389.521936
Heat capacity at 298.15 K (cal/mol K): 40.532
Atomization energy at 0 K (kcal/mol): -2285.2421959121
Atomization energy at 298.15 K (kcal/mol): -2300.4341888021
Atomization enthalpy at 298.15 K (kcal/mol): -2314.66107285
Atomization free energy at 298.15 K (kcal/mol): -2119.1204833241