Molecule SMILES: CC1OC2CC2OC1C
Rotational constants A, B, C (GHz): 2.55672, 1.58741, 1.24119
Dipole moment mu (Debye): 0.7889
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1105.0381
Zero-point vibrational energy (Hartree): 0.182059
Internal energy at 0 K (Hartree): -424.206842
Internal energy at 298.15 K (Hartree): -424.198085
Enthalpy at 298.15 K (Hartree): -424.197141
Free energy at 298.15 K (Hartree): -424.239918
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1974.7733330361
Atomization energy at 298.15 K (kcal/mol): -1987.94223691
Atomization enthalpy at 298.15 K (kcal/mol): -1999.797136938
Atomization free energy at 298.15 K (kcal/mol): -1832.6469370991