Molecule SMILES: C[NH+]1CC(CC([O-])=O)C1
Rotational constants A, B, C (GHz): 5.43707, 0.74023, 0.67727
Dipole moment mu (Debye): 5.0636
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1655.2043
Zero-point vibrational energy (Hartree): 0.172001
Internal energy at 0 K (Hartree): -440.321808
Internal energy at 298.15 K (Hartree): -440.312688
Enthalpy at 298.15 K (Hartree): -440.311744
Free energy at 298.15 K (Hartree): -440.356431
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1898.311361386
Atomization energy at 298.15 K (kcal/mol): -1910.36329924
Atomization enthalpy at 298.15 K (kcal/mol): -1921.625203263
Atomization free energy at 298.15 K (kcal/mol): -1763.533095839