Molecule SMILES: CN(C)CC=O
Rotational constants A, B, C (GHz): 8.00355, 1.98325, 1.71486
Dipole moment mu (Debye): 2.7328
Isotropic polarizability alpha (Bohr^3): 54.59
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 722.1956
Zero-point vibrational energy (Hartree): 0.129063
Internal energy at 0 K (Hartree): -287.681216
Internal energy at 298.15 K (Hartree): -287.673848
Enthalpy at 298.15 K (Hartree): -287.672904
Free energy at 298.15 K (Hartree): -287.712476
Heat capacity at 298.15 K (cal/mol K): 25.118
Atomization energy at 0 K (kcal/mol): -1344.896741579
Atomization energy at 298.15 K (kcal/mol): -1353.604056463
Atomization enthalpy at 298.15 K (kcal/mol): -1361.902862988
Atomization free energy at 298.15 K (kcal/mol): -1249.016503924