Molecule SMILES: CC([NH+](C)C)C([O-])=O
Rotational constants A, B, C (GHz): 3.0027, 1.54835, 1.29533
Dipole moment mu (Debye): 4.8614
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1029.6301
Zero-point vibrational energy (Hartree): 0.164061
Internal energy at 0 K (Hartree): -402.227148
Internal energy at 298.15 K (Hartree): -402.217935
Enthalpy at 298.15 K (Hartree): -402.216991
Free energy at 298.15 K (Hartree): -402.260792
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1742.7594103941
Atomization energy at 298.15 K (kcal/mol): -1753.8638096581
Atomization enthalpy at 298.15 K (kcal/mol): -1764.533345185
Atomization free energy at 298.15 K (kcal/mol): -1616.493931941