Molecule SMILES: OC1CCC1C1COC1
Rotational constants A, B, C (GHz): 3.01105, 1.16709, 0.91697
Dipole moment mu (Debye): 3.3699
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1301.2062
Zero-point vibrational energy (Hartree): 0.182643
Internal energy at 0 K (Hartree): -424.185616
Internal energy at 298.15 K (Hartree): -424.176513
Enthalpy at 298.15 K (Hartree): -424.175568
Free energy at 298.15 K (Hartree): -424.220612
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1961.4538270021
Atomization energy at 298.15 K (kcal/mol): -1974.405612762
Atomization enthalpy at 298.15 K (kcal/mol): -1986.259885281
Atomization free energy at 298.15 K (kcal/mol): -1820.532248345