Molecule SMILES: CC1COC11CCC1O
Rotational constants A, B, C (GHz): 2.25385, 1.41154, 1.31423
Dipole moment mu (Debye): 1.4866
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1140.0215
Zero-point vibrational energy (Hartree): 0.181594
Internal energy at 0 K (Hartree): -424.201105
Internal energy at 298.15 K (Hartree): -424.191878
Enthalpy at 298.15 K (Hartree): -424.190933
Free energy at 298.15 K (Hartree): -424.235191
Heat capacity at 298.15 K (cal/mol K): 34.824
Atomization energy at 0 K (kcal/mol): -1971.1733139031
Atomization energy at 298.15 K (kcal/mol): -1984.047288547
Atomization enthalpy at 298.15 K (kcal/mol): -1995.901561066
Atomization free energy at 298.15 K (kcal/mol): -1829.680702056