Molecule SMILES: CC(C)(C(=N)NC=O)O
Rotational constants A, B, C (GHz): 3.06024, 1.03792, 0.93009
Dipole moment mu (Debye): 3.7185
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1325.3692
Zero-point vibrational energy (Hartree): 0.157453
Internal energy at 0 K (Hartree): -456.38592
Internal energy at 298.15 K (Hartree): -456.37593
Enthalpy at 298.15 K (Hartree): -456.374986
Free energy at 298.15 K (Hartree): -456.42089
Heat capacity at 298.15 K (cal/mol K): 36.661
Atomization energy at 0 K (kcal/mol): -1789.93804705
Atomization energy at 298.15 K (kcal/mol): -1800.554871821
Atomization enthalpy at 298.15 K (kcal/mol): -1811.223779839
Atomization free energy at 298.15 K (kcal/mol): -1661.7549010931