Molecule SMILES: CC1CC11COCOC1
Rotational constants A, B, C (GHz): 3.32402, 1.19697, 1.03449
Dipole moment mu (Debye): 1.9693
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1234.2719
Zero-point vibrational energy (Hartree): 0.183808
Internal energy at 0 K (Hartree): -424.214837
Internal energy at 298.15 K (Hartree): -424.206403
Enthalpy at 298.15 K (Hartree): -424.205459
Free energy at 298.15 K (Hartree): -424.247658
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1979.7902674911
Atomization energy at 298.15 K (kcal/mol): -1993.1618567721
Atomization enthalpy at 298.15 K (kcal/mol): -2005.0167568001
Atomization free energy at 298.15 K (kcal/mol): -1837.5038567591