Molecule SMILES: O1C2C3C4C1C1C2C3N41
Rotational constants A, B, C (GHz): 3.14456, 2.54138, 2.33387
Dipole moment mu (Debye): 1.0909
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 704.275
Zero-point vibrational energy (Hartree): 0.129161
Internal energy at 0 K (Hartree): -400.670978
Internal energy at 298.15 K (Hartree): -400.666282
Enthalpy at 298.15 K (Hartree): -400.665338
Free energy at 298.15 K (Hartree): -400.699792
Heat capacity at 298.15 K (cal/mol K): 21.596
Atomization energy at 0 K (kcal/mol): -1627.2707715071
Atomization energy at 298.15 K (kcal/mol): -1638.5452257101
Atomization enthalpy at 298.15 K (kcal/mol): -1647.435145713
Atomization free energy at 298.15 K (kcal/mol): -1515.8452533951