Molecule SMILES: NC1C([NH3+])C1(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.65175, 1.25845, 1.13625
Dipole moment mu (Debye): 11.817
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1145.2231
Zero-point vibrational energy (Hartree): 0.148076
Internal energy at 0 K (Hartree): -472.362553
Internal energy at 298.15 K (Hartree): -472.353727
Enthalpy at 298.15 K (Hartree): -472.352783
Free energy at 298.15 K (Hartree): -472.395943
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1626.670872903
Atomization energy at 298.15 K (kcal/mol): -1637.1289378971
Atomization enthalpy at 298.15 K (kcal/mol): -1647.20484991
Atomization free energy at 298.15 K (kcal/mol): -1503.873636693