Molecule SMILES: CCC(O)C(C)NC=O
Rotational constants A, B, C (GHz): 2.38225, 0.97, 0.81469
Dipole moment mu (Debye): 4.2127
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1522.5177
Zero-point vibrational energy (Hartree): 0.191982
Internal energy at 0 K (Hartree): -441.521461
Internal energy at 298.15 K (Hartree): -441.51038
Enthalpy at 298.15 K (Hartree): -441.509436
Free energy at 298.15 K (Hartree): -441.55854
Heat capacity at 298.15 K (cal/mol K): 39.379
Atomization energy at 0 K (kcal/mol): -2023.2527958491
Atomization energy at 298.15 K (kcal/mol): -2035.851294042
Atomization enthalpy at 298.15 K (kcal/mol): -2048.299190075
Atomization free energy at 298.15 K (kcal/mol): -1876.644730634