Molecule SMILES: OC12C3[NH2+]C1[C-](C=O)C23
Rotational constants A, B, C (GHz): 2.92353, 1.1778, 0.98314
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 1200.1421
Zero-point vibrational energy (Hartree): 0.122396
Internal energy at 0 K (Hartree): -437.819324
Internal energy at 298.15 K (Hartree): -437.810696
Enthalpy at 298.15 K (Hartree): -437.809752
Free energy at 298.15 K (Hartree): -437.85251
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1583.6833688581
Atomization energy at 298.15 K (kcal/mol): -1592.489830164
Atomization enthalpy at 298.15 K (kcal/mol): -1601.379750167
Atomization free energy at 298.15 K (kcal/mol): -1474.745296422