Molecule SMILES: COCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 5.17836, 0.59211, 0.57805
Dipole moment mu (Debye): 5.8001
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1933.0293
Zero-point vibrational energy (Hartree): 0.170132
Internal energy at 0 K (Hartree): -477.437764
Internal energy at 298.15 K (Hartree): -477.427635
Enthalpy at 298.15 K (Hartree): -477.426691
Free energy at 298.15 K (Hartree): -477.474507
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1834.3989422271
Atomization energy at 298.15 K (kcal/mol): -1845.8170959911
Atomization enthalpy at 298.15 K (kcal/mol): -1857.079000014
Atomization free energy at 298.15 K (kcal/mol): -1700.6949720881