Molecule SMILES: O1C2C3C4C5C1C2C5N34
Rotational constants A, B, C (GHz): 3.29605, 2.3609, 2.10893
Dipole moment mu (Debye): 1.1658
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 732.9499
Zero-point vibrational energy (Hartree): 0.128331
Internal energy at 0 K (Hartree): -400.662903
Internal energy at 298.15 K (Hartree): -400.657898
Enthalpy at 298.15 K (Hartree): -400.656953
Free energy at 298.15 K (Hartree): -400.691954
Heat capacity at 298.15 K (cal/mol K): 22.681
Atomization energy at 0 K (kcal/mol): -1622.203636332
Atomization energy at 298.15 K (kcal/mol): -1633.2841902541
Atomization enthalpy at 298.15 K (kcal/mol): -1642.173482748
Atomization free energy at 298.15 K (kcal/mol): -1510.9268378531