Molecule SMILES: C1C2OC1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.77515, 1.7032, 1.68787
Dipole moment mu (Debye): 1.5507
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 889.0708
Zero-point vibrational energy (Hartree): 0.163395
Internal energy at 0 K (Hartree): -385.81164
Internal energy at 298.15 K (Hartree): -385.805884
Enthalpy at 298.15 K (Hartree): -385.80494
Free energy at 298.15 K (Hartree): -385.841335
Heat capacity at 298.15 K (cal/mol K): 25.946
Atomization energy at 0 K (kcal/mol): -1863.7989938951
Atomization energy at 298.15 K (kcal/mol): -1877.074574299
Atomization enthalpy at 298.15 K (kcal/mol): -1887.743482317
Atomization free energy at 298.15 K (kcal/mol): -1733.177975473