Molecule SMILES: C1OC23CN4C5C2C5C134
Rotational constants A, B, C (GHz): 3.36115, 2.16986, 1.9373
Dipole moment mu (Debye): 1.0426
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 772.7973
Zero-point vibrational energy (Hartree): 0.12613
Internal energy at 0 K (Hartree): -400.574233
Internal energy at 298.15 K (Hartree): -400.568538
Enthalpy at 298.15 K (Hartree): -400.567594
Free energy at 298.15 K (Hartree): -400.603817
Heat capacity at 298.15 K (cal/mol K): 24.84
Atomization energy at 0 K (kcal/mol): -1566.562413302
Atomization energy at 298.15 K (kcal/mol): -1577.209986014
Atomization enthalpy at 298.15 K (kcal/mol): -1586.099906017
Atomization free energy at 298.15 K (kcal/mol): -1455.62007712