Molecule SMILES: CCN(CC)C=O
Rotational constants A, B, C (GHz): 3.09652, 2.08544, 1.4242
Dipole moment mu (Debye): 3.7788
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 911.9146
Zero-point vibrational energy (Hartree): 0.159134
Internal energy at 0 K (Hartree): -327.010419
Internal energy at 298.15 K (Hartree): -327.001811
Enthalpy at 298.15 K (Hartree): -327.000866
Free energy at 298.15 K (Hartree): -327.044137
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1647.283916044
Atomization energy at 298.15 K (kcal/mol): -1657.879405509
Atomization enthalpy at 298.15 K (kcal/mol): -1667.955945031
Atomization free energy at 298.15 K (kcal/mol): -1530.448015334