Molecule SMILES: CCC(OC)C1CC1C
Rotational constants A, B, C (GHz): 2.13413, 1.12623, 0.86132
Dipole moment mu (Debye): 1.185
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1505.1658
Zero-point vibrational energy (Hartree): 0.226909
Internal energy at 0 K (Hartree): -389.476236
Internal energy at 298.15 K (Hartree): -389.46521
Enthalpy at 298.15 K (Hartree): -389.464266
Free energy at 298.15 K (Hartree): -389.512308
Heat capacity at 298.15 K (cal/mol K): 40.473
Atomization energy at 0 K (kcal/mol): -2279.811105517
Atomization energy at 298.15 K (kcal/mol): -2295.111029955
Atomization enthalpy at 298.15 K (kcal/mol): -2309.337914003
Atomization free energy at 298.15 K (kcal/mol): -2113.078826672