Molecule SMILES: CC(CC=O)CC(N)=O
Rotational constants A, B, C (GHz): 4.4784, 0.65908, 0.64076
Dipole moment mu (Debye): 4.654
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1749.3692
Zero-point vibrational energy (Hartree): 0.167577
Internal energy at 0 K (Hartree): -440.337401
Internal energy at 298.15 K (Hartree): -440.32641
Enthalpy at 298.15 K (Hartree): -440.325466
Free energy at 298.15 K (Hartree): -440.375245
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -1908.0961092231
Atomization energy at 298.15 K (kcal/mol): -1918.9739777381
Atomization enthalpy at 298.15 K (kcal/mol): -1930.2358817611
Atomization free energy at 298.15 K (kcal/mol): -1775.3390501651