Molecule SMILES: O1C2C3C4C5C2C(C13)N45
Rotational constants A, B, C (GHz): 3.78566, 2.1011, 2.07427
Dipole moment mu (Debye): 1.4498
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 741.0188
Zero-point vibrational energy (Hartree): 0.128887
Internal energy at 0 K (Hartree): -400.681418
Internal energy at 298.15 K (Hartree): -400.676514
Enthalpy at 298.15 K (Hartree): -400.67557
Free energy at 298.15 K (Hartree): -400.710402
Heat capacity at 298.15 K (cal/mol K): 22.352
Atomization energy at 0 K (kcal/mol): -1633.8219654671
Atomization energy at 298.15 K (kcal/mol): -1644.965897798
Atomization enthalpy at 298.15 K (kcal/mol): -1653.855817801
Atomization free energy at 298.15 K (kcal/mol): -1522.503123885