Molecule SMILES: O1C2C3C4C5C3C1C2N45
Rotational constants A, B, C (GHz): 3.78063, 2.10863, 2.10141
Dipole moment mu (Debye): 1.267
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 737.8709
Zero-point vibrational energy (Hartree): 0.1287
Internal energy at 0 K (Hartree): -400.681656
Internal energy at 298.15 K (Hartree): -400.676757
Enthalpy at 298.15 K (Hartree): -400.675813
Free energy at 298.15 K (Hartree): -400.71063
Heat capacity at 298.15 K (cal/mol K): 22.34
Atomization energy at 0 K (kcal/mol): -1633.971312609
Atomization energy at 298.15 K (kcal/mol): -1645.1183824851
Atomization enthalpy at 298.15 K (kcal/mol): -1654.008302488
Atomization free energy at 298.15 K (kcal/mol): -1522.646195937