Molecule SMILES: NC1C2C[NH2+]C12C([O-])=O
Rotational constants A, B, C (GHz): 2.74762, 1.40455, 1.14557
Dipole moment mu (Debye): 4.8898
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1093.413
Zero-point vibrational energy (Hartree): 0.138077
Internal energy at 0 K (Hartree): -455.132894
Internal energy at 298.15 K (Hartree): -455.124832
Enthalpy at 298.15 K (Hartree): -455.123888
Free energy at 298.15 K (Hartree): -455.16556
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1631.5045747301
Atomization energy at 298.15 K (kcal/mol): -1641.5541313651
Atomization enthalpy at 298.15 K (kcal/mol): -1651.037047373
Atomization free energy at 298.15 K (kcal/mol): -1515.246609809