Molecule SMILES: CCC(C)(O)CNC=O
Rotational constants A, B, C (GHz): 3.58808, 0.78753, 0.76264
Dipole moment mu (Debye): 3.599
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1601.3146
Zero-point vibrational energy (Hartree): 0.19192
Internal energy at 0 K (Hartree): -441.521715
Internal energy at 298.15 K (Hartree): -441.510853
Enthalpy at 298.15 K (Hartree): -441.509909
Free energy at 298.15 K (Hartree): -441.558004
Heat capacity at 298.15 K (cal/mol K): 39.503
Atomization energy at 0 K (kcal/mol): -2023.412183135
Atomization energy at 298.15 K (kcal/mol): -2036.148105799
Atomization enthalpy at 298.15 K (kcal/mol): -2048.596001832
Atomization free energy at 298.15 K (kcal/mol): -1876.30838581