Molecule SMILES: CCC(C)NC(C)=O
Rotational constants A, B, C (GHz): 2.68927, 1.29949, 1.07838
Dipole moment mu (Debye): 3.3989
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1236.0881
Zero-point vibrational energy (Hartree): 0.186354
Internal energy at 0 K (Hartree): -366.314766
Internal energy at 298.15 K (Hartree): -366.30426
Enthalpy at 298.15 K (Hartree): -366.303316
Free energy at 298.15 K (Hartree): -366.352332
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -1934.073726805
Atomization energy at 298.15 K (kcal/mol): -1946.144489929
Atomization enthalpy at 298.15 K (kcal/mol): -1958.000017466
Atomization free energy at 298.15 K (kcal/mol): -1797.15440055