Molecule SMILES: C1OC23C4C5C(C12)C3N45
Rotational constants A, B, C (GHz): 4.09489, 1.87975, 1.66155
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 819.5986
Zero-point vibrational energy (Hartree): 0.126435
Internal energy at 0 K (Hartree): -400.598109
Internal energy at 298.15 K (Hartree): -400.592499
Enthalpy at 298.15 K (Hartree): -400.591555
Free energy at 298.15 K (Hartree): -400.62773
Heat capacity at 298.15 K (cal/mol K): 24.352
Atomization energy at 0 K (kcal/mol): -1581.5448181861
Atomization energy at 298.15 K (kcal/mol): -1592.2457291631
Atomization enthalpy at 298.15 K (kcal/mol): -1601.135649166
Atomization free energy at 298.15 K (kcal/mol): -1470.625699837