Molecule SMILES: CCCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.93091, 1.04534, 0.86564
Dipole moment mu (Debye): 5.1331
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1335.3459
Zero-point vibrational energy (Hartree): 0.16516
Internal energy at 0 K (Hartree): -402.242373
Internal energy at 298.15 K (Hartree): -402.233101
Enthalpy at 298.15 K (Hartree): -402.232157
Free energy at 298.15 K (Hartree): -402.27697
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1752.3132349191
Atomization energy at 298.15 K (kcal/mol): -1763.3806111521
Atomization enthalpy at 298.15 K (kcal/mol): -1774.050146679
Atomization free energy at 298.15 K (kcal/mol): -1626.645772543