Molecule SMILES: COCC(C)CNC=O
Rotational constants A, B, C (GHz): 4.66552, 0.60582, 0.59206
Dipole moment mu (Debye): 3.3937
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1936.3705
Zero-point vibrational energy (Hartree): 0.192129
Internal energy at 0 K (Hartree): -441.503648
Internal energy at 298.15 K (Hartree): -441.492519
Enthalpy at 298.15 K (Hartree): -441.491574
Free energy at 298.15 K (Hartree): -441.541468
Heat capacity at 298.15 K (cal/mol K): 38.202
Atomization energy at 0 K (kcal/mol): -2012.0749780321
Atomization energy at 298.15 K (kcal/mol): -2024.6433557931
Atomization enthalpy at 298.15 K (kcal/mol): -2037.090624317
Atomization free energy at 298.15 K (kcal/mol): -1865.9318969861