Molecule SMILES: CC(C)C(CO)NC=O
Rotational constants A, B, C (GHz): 1.83275, 1.28912, 0.88732
Dipole moment mu (Debye): 3.943
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1398.5762
Zero-point vibrational energy (Hartree): 0.192397
Internal energy at 0 K (Hartree): -441.514455
Internal energy at 298.15 K (Hartree): -441.503451
Enthalpy at 298.15 K (Hartree): -441.502507
Free energy at 298.15 K (Hartree): -441.551778
Heat capacity at 298.15 K (cal/mol K): 39.092
Atomization energy at 0 K (kcal/mol): -2018.8564677951
Atomization energy at 298.15 K (kcal/mol): -2031.503284181
Atomization enthalpy at 298.15 K (kcal/mol): -2043.951180214
Atomization free energy at 298.15 K (kcal/mol): -1872.4015147761