Molecule SMILES: CC(CC(N)=O)C=O
Rotational constants A, B, C (GHz): 3.52972, 1.19128, 1.00925
Dipole moment mu (Debye): 2.3576
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1166.5127
Zero-point vibrational energy (Hartree): 0.139562
Internal energy at 0 K (Hartree): -401.052176
Internal energy at 298.15 K (Hartree): -401.042738
Enthalpy at 298.15 K (Hartree): -401.041794
Free energy at 298.15 K (Hartree): -401.087424
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1633.30552556
Atomization energy at 298.15 K (kcal/mol): -1642.491629811
Atomization enthalpy at 298.15 K (kcal/mol): -1651.975173328
Atomization free energy at 298.15 K (kcal/mol): -1521.417533315