Molecule SMILES: C1OC23C4C5C4C12NC35
Rotational constants A, B, C (GHz): 3.29447, 2.18968, 1.92682
Dipole moment mu (Debye): 2.6255
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 774.8419
Zero-point vibrational energy (Hartree): 0.126668
Internal energy at 0 K (Hartree): -400.592811
Internal energy at 298.15 K (Hartree): -400.587165
Enthalpy at 298.15 K (Hartree): -400.586221
Free energy at 298.15 K (Hartree): -400.622369
Heat capacity at 298.15 K (cal/mol K): 24.777
Atomization energy at 0 K (kcal/mol): -1578.220275504
Atomization energy at 298.15 K (kcal/mol): -1588.8985961571
Atomization enthalpy at 298.15 K (kcal/mol): -1597.78851616
Atomization free energy at 298.15 K (kcal/mol): -1467.261624088