Molecule SMILES: CC(C)C(O)CNC=O
Rotational constants A, B, C (GHz): 3.34784, 0.72036, 0.68846
Dipole moment mu (Debye): 3.5995
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1739.4432
Zero-point vibrational energy (Hartree): 0.19229
Internal energy at 0 K (Hartree): -441.517757
Internal energy at 298.15 K (Hartree): -441.50679
Enthalpy at 298.15 K (Hartree): -441.505845
Free energy at 298.15 K (Hartree): -441.554874
Heat capacity at 298.15 K (cal/mol K): 39.119
Atomization energy at 0 K (kcal/mol): -2020.9285025131
Atomization energy at 298.15 K (kcal/mol): -2033.5985367321
Atomization enthalpy at 298.15 K (kcal/mol): -2046.0458052561
Atomization free energy at 298.15 K (kcal/mol): -1874.34428264