Molecule SMILES: C1CN2C3C4OC3(C1)C24
Rotational constants A, B, C (GHz): 3.29345, 1.97517, 1.49226
Dipole moment mu (Debye): 1.7224
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 893.8716
Zero-point vibrational energy (Hartree): 0.149791
Internal energy at 0 K (Hartree): -401.832152
Internal energy at 298.15 K (Hartree): -401.825861
Enthalpy at 298.15 K (Hartree): -401.824917
Free energy at 298.15 K (Hartree): -401.86241
Heat capacity at 298.15 K (cal/mol K): 26.954
Atomization energy at 0 K (kcal/mol): -1728.066287159
Atomization energy at 298.15 K (kcal/mol): -1740.116969995
Atomization enthalpy at 298.15 K (kcal/mol): -1750.192882008
Atomization free energy at 298.15 K (kcal/mol): -1604.175930271