Molecule SMILES: C1CC2COCOC2C1
Rotational constants A, B, C (GHz): 3.17772, 1.41803, 1.05013
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1163.623
Zero-point vibrational energy (Hartree): 0.186672
Internal energy at 0 K (Hartree): -424.241776
Internal energy at 298.15 K (Hartree): -424.23428
Enthalpy at 298.15 K (Hartree): -424.233336
Free energy at 298.15 K (Hartree): -424.273804
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1996.6947324421
Atomization energy at 298.15 K (kcal/mol): -2010.654925165
Atomization enthalpy at 298.15 K (kcal/mol): -2022.5098251931
Atomization free energy at 298.15 K (kcal/mol): -1853.910707073