Molecule SMILES: CC(C)NC(=O)C
Rotational constants A, B, C (GHz): 4.6446, 1.45012, 1.43132
Dipole moment mu (Debye): 3.4322
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 972.5251
Zero-point vibrational energy (Hartree): 0.157934
Internal energy at 0 K (Hartree): -327.026488
Internal energy at 298.15 K (Hartree): -327.017308
Enthalpy at 298.15 K (Hartree): -327.016364
Free energy at 298.15 K (Hartree): -327.062373
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1657.367358165
Atomization energy at 298.15 K (kcal/mol): -1667.603912482
Atomization enthalpy at 298.15 K (kcal/mol): -1677.681079513
Atomization free energy at 298.15 K (kcal/mol): -1541.891269458