Molecule SMILES: OC1C2CC1OCCC2
Rotational constants A, B, C (GHz): 2.5797, 1.55215, 1.27442
Dipole moment mu (Debye): 0.6946
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1080.2954
Zero-point vibrational energy (Hartree): 0.184888
Internal energy at 0 K (Hartree): -424.211357
Internal energy at 298.15 K (Hartree): -424.203489
Enthalpy at 298.15 K (Hartree): -424.202545
Free energy at 298.15 K (Hartree): -424.243117
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1977.6065361711
Atomization energy at 298.15 K (kcal/mol): -1991.333295546
Atomization enthalpy at 298.15 K (kcal/mol): -2003.188195574
Atomization free energy at 298.15 K (kcal/mol): -1834.6543383901