Molecule SMILES: C1C2OCC3N4CC23C14
Rotational constants A, B, C (GHz): 2.81994, 1.69703, 1.14146
Dipole moment mu (Debye): 1.3453
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1062.2184
Zero-point vibrational energy (Hartree): 0.149023
Internal energy at 0 K (Hartree): -401.913443
Internal energy at 298.15 K (Hartree): -401.905879
Enthalpy at 298.15 K (Hartree): -401.904935
Free energy at 298.15 K (Hartree): -401.946097
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1779.077121278
Atomization energy at 298.15 K (kcal/mol): -1790.328985157
Atomization enthalpy at 298.15 K (kcal/mol): -1800.40489717
Atomization free energy at 298.15 K (kcal/mol): -1656.690275954