Molecule SMILES: OCC1CC2CCC2O1
Rotational constants A, B, C (GHz): 2.69572, 1.35188, 1.23016
Dipole moment mu (Debye): 2.7548
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1132.2672
Zero-point vibrational energy (Hartree): 0.184532
Internal energy at 0 K (Hartree): -424.219797
Internal energy at 298.15 K (Hartree): -424.211568
Enthalpy at 298.15 K (Hartree): -424.210623
Free energy at 298.15 K (Hartree): -424.252986
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1982.9027121311
Atomization energy at 298.15 K (kcal/mol): -1996.4029407571
Atomization enthalpy at 298.15 K (kcal/mol): -2008.257213276
Atomization free energy at 298.15 K (kcal/mol): -1840.8472247111