Molecule SMILES: CCC(CC(N)=O)C=O
Rotational constants A, B, C (GHz): 2.86484, 0.95567, 0.75538
Dipole moment mu (Debye): 6.0998
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1517.6966
Zero-point vibrational energy (Hartree): 0.167917
Internal energy at 0 K (Hartree): -440.337373
Internal energy at 298.15 K (Hartree): -440.326516
Enthalpy at 298.15 K (Hartree): -440.325571
Free energy at 298.15 K (Hartree): -440.374361
Heat capacity at 298.15 K (cal/mol K): 37.664
Atomization energy at 0 K (kcal/mol): -1908.0785389711
Atomization energy at 298.15 K (kcal/mol): -1919.0404936921
Atomization enthalpy at 298.15 K (kcal/mol): -1930.3017702061
Atomization free energy at 298.15 K (kcal/mol): -1774.7843322091