Molecule SMILES: CC(C)([NH3+])C(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.29019, 1.38158, 1.0823
Dipole moment mu (Debye): 5.4786
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1204.8609
Zero-point vibrational energy (Hartree): 0.181983
Internal energy at 0 K (Hartree): -457.584231
Internal energy at 298.15 K (Hartree): -457.574244
Enthalpy at 298.15 K (Hartree): -457.5733
Free energy at 298.15 K (Hartree): -457.618297
Heat capacity at 298.15 K (cal/mol K): 38.385
Atomization energy at 0 K (kcal/mol): -1914.037364435
Atomization energy at 298.15 K (kcal/mol): -1926.4331772211
Atomization enthalpy at 298.15 K (kcal/mol): -1938.2880772491
Atomization free energy at 298.15 K (kcal/mol): -1771.9159885701