Molecule SMILES: CC[NH2+]CCCC([O-])=O
Rotational constants A, B, C (GHz): 2.56576, 0.88295, 0.68971
Dipole moment mu (Debye): 6.579
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1665.7035
Zero-point vibrational energy (Hartree): 0.194129
Internal energy at 0 K (Hartree): -441.526194
Internal energy at 298.15 K (Hartree): -441.515987
Enthalpy at 298.15 K (Hartree): -441.515043
Free energy at 298.15 K (Hartree): -441.562557
Heat capacity at 298.15 K (cal/mol K): 36.432
Atomization energy at 0 K (kcal/mol): -2026.222795946
Atomization energy at 298.15 K (kcal/mol): -2039.3697370051
Atomization enthalpy at 298.15 K (kcal/mol): -2051.817633038
Atomization free energy at 298.15 K (kcal/mol): -1879.1654342871