Molecule SMILES: CC(=N)N(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.08166, 1.09642, 0.82362
Dipole moment mu (Debye): 2.1181
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1372.7876
Zero-point vibrational energy (Hartree): 0.158029
Internal energy at 0 K (Hartree): -456.375538
Internal energy at 298.15 K (Hartree): -456.36554
Enthalpy at 298.15 K (Hartree): -456.364596
Free energy at 298.15 K (Hartree): -456.411467
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -1783.423248612
Atomization energy at 298.15 K (kcal/mol): -1794.035053311
Atomization enthalpy at 298.15 K (kcal/mol): -1804.703961329
Atomization free energy at 298.15 K (kcal/mol): -1655.841883786