Molecule SMILES: CC1CC11COC1
Rotational constants A, B, C (GHz): 5.1557, 1.98031, 1.76171
Dipole moment mu (Debye): 1.9371
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 779.4214
Zero-point vibrational energy (Hartree): 0.148148
Internal energy at 0 K (Hartree): -309.681554
Internal energy at 298.15 K (Hartree): -309.674444
Enthalpy at 298.15 K (Hartree): -309.6735
Free energy at 298.15 K (Hartree): -309.712606
Heat capacity at 298.15 K (cal/mol K): 26.22
Atomization energy at 0 K (kcal/mol): -1589.864960017
Atomization energy at 298.15 K (kcal/mol): -1600.512532729
Atomization enthalpy at 298.15 K (kcal/mol): -1609.996703755
Atomization free energy at 298.15 K (kcal/mol): -1478.349708118