Molecule SMILES: CCC(OC)C1CCC1
Rotational constants A, B, C (GHz): 2.27461, 1.10529, 0.79527
Dipole moment mu (Debye): 1.0232
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1547.5264
Zero-point vibrational energy (Hartree): 0.22775
Internal energy at 0 K (Hartree): -389.476711
Internal energy at 298.15 K (Hartree): -389.466036
Enthalpy at 298.15 K (Hartree): -389.465092
Free energy at 298.15 K (Hartree): -389.512969
Heat capacity at 298.15 K (cal/mol K): 38.907
Atomization energy at 0 K (kcal/mol): -2280.1091722921
Atomization energy at 298.15 K (kcal/mol): -2295.629352389
Atomization enthalpy at 298.15 K (kcal/mol): -2309.856236437
Atomization free energy at 298.15 K (kcal/mol): -2113.493610121