Molecule SMILES: CC1(COC1)N2CC2
Rotational constants A, B, C (GHz): 3.97704, 1.4978, 1.45091
Dipole moment mu (Debye): 2.6046
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 962.3983
Zero-point vibrational energy (Hartree): 0.164964
Internal energy at 0 K (Hartree): -365.002234
Internal energy at 298.15 K (Hartree): -364.994122
Enthalpy at 298.15 K (Hartree): -364.993178
Free energy at 298.15 K (Hartree): -365.036266
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1738.299703931
Atomization energy at 298.15 K (kcal/mol): -1750.095618113
Atomization enthalpy at 298.15 K (kcal/mol): -1760.76515364
Atomization free energy at 298.15 K (kcal/mol): -1612.533722642