Molecule SMILES: C[NH+](C)CCC([O-])=O
Rotational constants A, B, C (GHz): 3.97264, 1.1643, 1.10516
Dipole moment mu (Debye): 6.0516
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1154.9541
Zero-point vibrational energy (Hartree): 0.16498
Internal energy at 0 K (Hartree): -402.229259
Internal energy at 298.15 K (Hartree): -402.220404
Enthalpy at 298.15 K (Hartree): -402.21946
Free energy at 298.15 K (Hartree): -402.262971
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1744.0840818931
Atomization energy at 298.15 K (kcal/mol): -1755.413129379
Atomization enthalpy at 298.15 K (kcal/mol): -1766.082664906
Atomization free energy at 298.15 K (kcal/mol): -1617.861274052