Molecule SMILES: C[NH2+]CCCCC([O-])=O
Rotational constants A, B, C (GHz): 2.16708, 1.11632, 0.79903
Dipole moment mu (Debye): 6.6618
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1479.4364
Zero-point vibrational energy (Hartree): 0.194492
Internal energy at 0 K (Hartree): -441.520464
Internal energy at 298.15 K (Hartree): -441.510351
Enthalpy at 298.15 K (Hartree): -441.509407
Free energy at 298.15 K (Hartree): -441.556559
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -2022.6271693761
Atomization energy at 298.15 K (kcal/mol): -2035.8330962811
Atomization enthalpy at 298.15 K (kcal/mol): -2048.2809923141
Atomization free energy at 298.15 K (kcal/mol): -1875.4016353051