Molecule SMILES: [NH3+]CC1[N-]C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.24606, 1.47696, 0.94832
Dipole moment mu (Debye): 3.4878
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1189.91
Zero-point vibrational energy (Hartree): 0.126724
Internal energy at 0 K (Hartree): -471.28692
Internal energy at 298.15 K (Hartree): -471.278575
Enthalpy at 298.15 K (Hartree): -471.277631
Free energy at 298.15 K (Hartree): -471.320309
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1579.5531046201
Atomization energy at 298.15 K (kcal/mol): -1588.535895955
Atomization enthalpy at 298.15 K (kcal/mol): -1597.425815958
Atomization free energy at 298.15 K (kcal/mol): -1470.1262026731