Molecule SMILES: CCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.46278, 1.07135, 1.02574
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1237.0705
Zero-point vibrational energy (Hartree): 0.176743
Internal energy at 0 K (Hartree): -348.966482
Internal energy at 298.15 K (Hartree): -348.958286
Enthalpy at 298.15 K (Hartree): -348.957342
Free energy at 298.15 K (Hartree): -348.999455
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1864.469173507
Atomization energy at 298.15 K (kcal/mol): -1877.101557186
Atomization enthalpy at 298.15 K (kcal/mol): -1888.364088718
Atomization free energy at 298.15 K (kcal/mol): -1731.6612862201