Molecule SMILES: CC(=N)NC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.51224, 0.84867, 0.75299
Dipole moment mu (Debye): 5.0547
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1494.5923
Zero-point vibrational energy (Hartree): 0.134953
Internal energy at 0 K (Hartree): -455.15681
Internal energy at 298.15 K (Hartree): -455.147579
Enthalpy at 298.15 K (Hartree): -455.146635
Free energy at 298.15 K (Hartree): -455.191975
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1646.512079974
Atomization energy at 298.15 K (kcal/mol): -1655.828078588
Atomization enthalpy at 298.15 K (kcal/mol): -1665.310994596
Atomization free energy at 298.15 K (kcal/mol): -1531.822260044