Molecule SMILES: C1C2C3CC22OCCC132
Rotational constants A, B, C (GHz): 2.92307, 1.92226, 1.72409
Dipole moment mu (Debye): 1.4648
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 892.4714
Zero-point vibrational energy (Hartree): 0.161353
Internal energy at 0 K (Hartree): -385.798381
Internal energy at 298.15 K (Hartree): -385.791752
Enthalpy at 298.15 K (Hartree): -385.790808
Free energy at 298.15 K (Hartree): -385.829081
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1855.4788520641
Atomization energy at 298.15 K (kcal/mol): -1868.206617111
Atomization enthalpy at 298.15 K (kcal/mol): -1878.875525129
Atomization free energy at 298.15 K (kcal/mol): -1725.488480187