Molecule SMILES: [NH3+]CCCC([O-])=O
Rotational constants A, B, C (GHz): 4.78268, 1.74591, 1.36145
Dipole moment mu (Debye): 6.8096
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 872.2097
Zero-point vibrational energy (Hartree): 0.137916
Internal energy at 0 K (Hartree): -362.952198
Internal energy at 298.15 K (Hartree): -362.944708
Enthalpy at 298.15 K (Hartree): -362.943764
Free energy at 298.15 K (Hartree): -362.984179
Heat capacity at 298.15 K (cal/mol K): 26.844
Atomization energy at 0 K (kcal/mol): -1474.4164817061
Atomization energy at 298.15 K (kcal/mol): -1483.9357932361
Atomization enthalpy at 298.15 K (kcal/mol): -1492.826968257
Atomization free energy at 298.15 K (kcal/mol): -1369.6055359631