Molecule SMILES: CC(O)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.60026, 1.64796, 1.44717
Dipole moment mu (Debye): 4.7038
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 996.7219
Zero-point vibrational energy (Hartree): 0.164041
Internal energy at 0 K (Hartree): -402.246172
Internal energy at 298.15 K (Hartree): -402.236576
Enthalpy at 298.15 K (Hartree): -402.235631
Free energy at 298.15 K (Hartree): -402.280328
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1754.6971416101
Atomization energy at 298.15 K (kcal/mol): -1765.561204927
Atomization enthalpy at 298.15 K (kcal/mol): -1776.230112945
Atomization free energy at 298.15 K (kcal/mol): -1628.752947765