Molecule SMILES: CC([NH3+])CCCC([O-])=O
Rotational constants A, B, C (GHz): 3.04663, 0.85304, 0.74442
Dipole moment mu (Debye): 6.416
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1590.4019
Zero-point vibrational energy (Hartree): 0.193818
Internal energy at 0 K (Hartree): -441.528017
Internal energy at 298.15 K (Hartree): -441.517805
Enthalpy at 298.15 K (Hartree): -441.516861
Free energy at 298.15 K (Hartree): -441.563764
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -2027.3667448531
Atomization energy at 298.15 K (kcal/mol): -2040.5105483671
Atomization enthalpy at 298.15 K (kcal/mol): -2052.9584444001
Atomization free energy at 298.15 K (kcal/mol): -1879.9228376501