Molecule SMILES: CC(=N)NC(=O)OC
Rotational constants A, B, C (GHz): 5.28675, 1.1333, 0.94428
Dipole moment mu (Debye): 4.3032
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1214.5913
Zero-point vibrational energy (Hartree): 0.129205
Internal energy at 0 K (Hartree): -417.104436
Internal energy at 298.15 K (Hartree): -417.095192
Enthalpy at 298.15 K (Hartree): -417.094248
Free energy at 298.15 K (Hartree): -417.139459
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1517.4949745561
Atomization energy at 298.15 K (kcal/mol): -1525.9136353
Atomization enthalpy at 298.15 K (kcal/mol): -1534.804182812
Atomization free energy at 298.15 K (kcal/mol): -1411.843166753