Molecule SMILES: CCOC1CC2CC12O
Rotational constants A, B, C (GHz): 3.1765, 0.97107, 0.87819
Dipole moment mu (Debye): 0.9111
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1435.1589
Zero-point vibrational energy (Hartree): 0.180774
Internal energy at 0 K (Hartree): -424.188608
Internal energy at 298.15 K (Hartree): -424.179075
Enthalpy at 298.15 K (Hartree): -424.17813
Free energy at 298.15 K (Hartree): -424.223357
Heat capacity at 298.15 K (cal/mol K): 35.562
Atomization energy at 0 K (kcal/mol): -1963.3313339301
Atomization energy at 298.15 K (kcal/mol): -1976.01329082
Atomization enthalpy at 298.15 K (kcal/mol): -1987.867563339
Atomization free energy at 298.15 K (kcal/mol): -1822.2547605501