Molecule SMILES: CC1(CCCOCC1)C
Rotational constants A, B, C (GHz): 2.45526, 1.30822, 1.11375
Dipole moment mu (Debye): 1.1872
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1266.7773
Zero-point vibrational energy (Hartree): 0.230072
Internal energy at 0 K (Hartree): -389.503818
Internal energy at 298.15 K (Hartree): -389.49435
Enthalpy at 298.15 K (Hartree): -389.493406
Free energy at 298.15 K (Hartree): -389.537223
Heat capacity at 298.15 K (cal/mol K): 37.775
Atomization energy at 0 K (kcal/mol): -2297.1190587551
Atomization energy at 298.15 K (kcal/mol): -2313.3966422151
Atomization enthalpy at 298.15 K (kcal/mol): -2327.623526263
Atomization free energy at 298.15 K (kcal/mol): -2128.7132134071