Molecule SMILES: COC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.54789, 1.10474, 0.93308
Dipole moment mu (Debye): 2.4615
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1304.8075
Zero-point vibrational energy (Hartree): 0.18352
Internal energy at 0 K (Hartree): -424.216477
Internal energy at 298.15 K (Hartree): -424.207889
Enthalpy at 298.15 K (Hartree): -424.206944
Free energy at 298.15 K (Hartree): -424.249941
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1980.8193822511
Atomization energy at 298.15 K (kcal/mol): -1994.0943351461
Atomization enthalpy at 298.15 K (kcal/mol): -2005.9486076651
Atomization free energy at 298.15 K (kcal/mol): -1838.936459806