Molecule SMILES: CC(=O)[C-]1[NH2+]CCC1=O
Rotational constants A, B, C (GHz): 2.48186, 1.4819, 0.96488
Dipole moment mu (Debye): 5.9761
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1202.4538
Zero-point vibrational energy (Hartree): 0.148807
Internal energy at 0 K (Hartree): -439.108603
Internal energy at 298.15 K (Hartree): -439.099914
Enthalpy at 298.15 K (Hartree): -439.09897
Free energy at 298.15 K (Hartree): -439.142399
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1764.8659249551
Atomization energy at 298.15 K (kcal/mol): -1775.4112137001
Atomization enthalpy at 298.15 K (kcal/mol): -1785.487125713
Atomization free energy at 298.15 K (kcal/mol): -1642.939671237