Molecule SMILES: C[NH+](C)C(CO)C([O-])=O
Rotational constants A, B, C (GHz): 1.94565, 1.50172, 1.07411
Dipole moment mu (Debye): 3.8026
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1208.3814
Zero-point vibrational energy (Hartree): 0.169613
Internal energy at 0 K (Hartree): -477.436319
Internal energy at 298.15 K (Hartree): -477.426273
Enthalpy at 298.15 K (Hartree): -477.425329
Free energy at 298.15 K (Hartree): -477.471344
Heat capacity at 298.15 K (cal/mol K): 36.424
Atomization energy at 0 K (kcal/mol): -1833.4921917221
Atomization energy at 298.15 K (kcal/mol): -1844.962428733
Atomization enthalpy at 298.15 K (kcal/mol): -1856.224332756
Atomization free energy at 298.15 K (kcal/mol): -1698.710161121