Molecule SMILES: O1C2C1C1C3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.72386, 2.01967, 1.9286
Dipole moment mu (Debye): 3.1297
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 771.5338
Zero-point vibrational energy (Hartree): 0.12731
Internal energy at 0 K (Hartree): -400.651633
Internal energy at 298.15 K (Hartree): -400.646249
Enthalpy at 298.15 K (Hartree): -400.645305
Free energy at 298.15 K (Hartree): -400.681037
Heat capacity at 298.15 K (cal/mol K): 23.705
Atomization energy at 0 K (kcal/mol): -1615.1316099021
Atomization energy at 298.15 K (kcal/mol): -1625.9743379131
Atomization enthalpy at 298.15 K (kcal/mol): -1634.864257916
Atomization free energy at 298.15 K (kcal/mol): -1504.0763221