Molecule SMILES: [O-]C(=O)C1C2NC=[NH+]C12
Rotational constants A, B, C (GHz): 3.1642, 1.85732, 1.62773
Dipole moment mu (Debye): 3.1328
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 840.4666
Zero-point vibrational energy (Hartree): 0.117427
Internal energy at 0 K (Hartree): -453.97025
Internal energy at 298.15 K (Hartree): -453.964361
Enthalpy at 298.15 K (Hartree): -453.963417
Free energy at 298.15 K (Hartree): -454.000429
Heat capacity at 298.15 K (cal/mol K): 24.582
Atomization energy at 0 K (kcal/mol): -1529.7866208481
Atomization energy at 298.15 K (kcal/mol): -1539.4226490521
Atomization enthalpy at 298.15 K (kcal/mol): -1547.71957305
Atomization free energy at 298.15 K (kcal/mol): -1425.339002816