Molecule SMILES: C[NH+]1CC=CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.54617, 1.44019, 1.11215
Dipole moment mu (Debye): 5.1361
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1130.1701
Zero-point vibrational energy (Hartree): 0.14815
Internal energy at 0 K (Hartree): -439.12068
Internal energy at 298.15 K (Hartree): -439.112308
Enthalpy at 298.15 K (Hartree): -439.111364
Free energy at 298.15 K (Hartree): -439.154043
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1772.4443511481
Atomization energy at 298.15 K (kcal/mol): -1783.1885602461
Atomization enthalpy at 298.15 K (kcal/mol): -1793.264472259
Atomization free energy at 298.15 K (kcal/mol): -1650.2463860331