Molecule SMILES: CCN(CC(C)C)C=O
Rotational constants A, B, C (GHz): 1.90895, 1.12528, 0.83263
Dipole moment mu (Debye): 3.7335
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1537.8106
Zero-point vibrational energy (Hartree): 0.215466
Internal energy at 0 K (Hartree): -405.588223
Internal energy at 298.15 K (Hartree): -405.576973
Enthalpy at 298.15 K (Hartree): -405.576029
Free energy at 298.15 K (Hartree): -405.625562
Heat capacity at 298.15 K (cal/mol K): 40.137
Atomization energy at 0 K (kcal/mol): -2201.4797845561
Atomization energy at 298.15 K (kcal/mol): -2215.7499667251
Atomization enthalpy at 298.15 K (kcal/mol): -2229.383854768
Atomization free energy at 298.15 K (kcal/mol): -2041.919933581