Molecule SMILES: COC1CCC1OC
Rotational constants A, B, C (GHz): 3.48017, 1.41154, 1.11193
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1141.2888
Zero-point vibrational energy (Hartree): 0.175373
Internal energy at 0 K (Hartree): -386.101989
Internal energy at 298.15 K (Hartree): -386.092908
Enthalpy at 298.15 K (Hartree): -386.091964
Free energy at 298.15 K (Hartree): -386.135944
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1812.8251828071
Atomization energy at 298.15 K (kcal/mol): -1824.901593512
Atomization enthalpy at 298.15 K (kcal/mol): -1836.164125044
Atomization free energy at 298.15 K (kcal/mol): -1680.3774856861