Molecule SMILES: CC1OCCC2CC12
Rotational constants A, B, C (GHz): 3.06094, 2.17014, 1.48017
Dipole moment mu (Debye): 1.2363
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 915.1621
Zero-point vibrational energy (Hartree): 0.17915
Internal energy at 0 K (Hartree): -349.00521
Internal energy at 298.15 K (Hartree): -348.99781
Enthalpy at 298.15 K (Hartree): -348.996866
Free energy at 298.15 K (Hartree): -349.036506
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1888.771342059
Atomization energy at 298.15 K (kcal/mol): -1901.903222902
Atomization enthalpy at 298.15 K (kcal/mol): -1913.165754434
Atomization free energy at 298.15 K (kcal/mol): -1754.911122179