Molecule SMILES: CCC1N(C)CC1=O
Rotational constants A, B, C (GHz): 2.66489, 1.81596, 1.17388
Dipole moment mu (Debye): 2.6139
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1054.4141
Zero-point vibrational energy (Hartree): 0.163694
Internal energy at 0 K (Hartree): -365.053962
Internal energy at 298.15 K (Hartree): -365.045165
Enthalpy at 298.15 K (Hartree): -365.044221
Free energy at 298.15 K (Hartree): -365.087305
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1770.759489483
Atomization energy at 298.15 K (kcal/mol): -1782.12556
Atomization enthalpy at 298.15 K (kcal/mol): -1792.795095527
Atomization free energy at 298.15 K (kcal/mol): -1644.561154493