Molecule SMILES: CC(C)C(C)NC(C)=O
Rotational constants A, B, C (GHz): 2.4948, 0.92045, 0.87968
Dipole moment mu (Debye): 3.3005
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1548.6247
Zero-point vibrational energy (Hartree): 0.214459
Internal energy at 0 K (Hartree): -405.601941
Internal energy at 298.15 K (Hartree): -405.590126
Enthalpy at 298.15 K (Hartree): -405.589182
Free energy at 298.15 K (Hartree): -405.640369
Heat capacity at 298.15 K (cal/mol K): 41.854
Atomization energy at 0 K (kcal/mol): -2210.087953018
Atomization energy at 298.15 K (kcal/mol): -2224.0035926021
Atomization enthalpy at 298.15 K (kcal/mol): -2237.637480645
Atomization free energy at 298.15 K (kcal/mol): -2051.2114593441