Molecule SMILES: CCC(CC)OC1CC1
Rotational constants A, B, C (GHz): 1.80357, 1.23462, 0.78619
Dipole moment mu (Debye): 0.9071
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1570.9643
Zero-point vibrational energy (Hartree): 0.226258
Internal energy at 0 K (Hartree): -389.476237
Internal energy at 298.15 K (Hartree): -389.465077
Enthalpy at 298.15 K (Hartree): -389.464133
Free energy at 298.15 K (Hartree): -389.514079
Heat capacity at 298.15 K (cal/mol K): 40.382
Atomization energy at 0 K (kcal/mol): -2279.8117330261
Atomization energy at 298.15 K (kcal/mol): -2295.0275712581
Atomization enthalpy at 298.15 K (kcal/mol): -2309.254455306
Atomization free energy at 298.15 K (kcal/mol): -2114.190145111