Molecule SMILES: CCC1CN(C1)C=O
Rotational constants A, B, C (GHz): 6.5583, 0.97078, 0.90629
Dipole moment mu (Debye): 4.4213
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1301.3676
Zero-point vibrational energy (Hartree): 0.165248
Internal energy at 0 K (Hartree): -365.079259
Internal energy at 298.15 K (Hartree): -365.070452
Enthalpy at 298.15 K (Hartree): -365.069508
Free energy at 298.15 K (Hartree): -365.114166
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1786.633584656
Atomization energy at 298.15 K (kcal/mol): -1797.993380083
Atomization enthalpy at 298.15 K (kcal/mol): -1808.66291561
Atomization free energy at 298.15 K (kcal/mol): -1661.4166737421