Molecule SMILES: OCC12CC1CCCO2
Rotational constants A, B, C (GHz): 2.97956, 1.29859, 1.07447
Dipole moment mu (Debye): 2.7023
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1195.2517
Zero-point vibrational energy (Hartree): 0.184009
Internal energy at 0 K (Hartree): -424.213109
Internal energy at 298.15 K (Hartree): -424.204612
Enthalpy at 298.15 K (Hartree): -424.203668
Free energy at 298.15 K (Hartree): -424.246124
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1978.705931939
Atomization energy at 298.15 K (kcal/mol): -1992.037988153
Atomization enthalpy at 298.15 K (kcal/mol): -2003.892888181
Atomization free energy at 298.15 K (kcal/mol): -1836.5412579531