Molecule SMILES: CCC1CN(C1)C(=O)C
Rotational constants A, B, C (GHz): 4.02553, 0.81588, 0.72426
Dipole moment mu (Debye): 4.0769
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1639.6883
Zero-point vibrational energy (Hartree): 0.192779
Internal energy at 0 K (Hartree): -404.377794
Internal energy at 298.15 K (Hartree): -404.367277
Enthalpy at 298.15 K (Hartree): -404.366333
Free energy at 298.15 K (Hartree): -404.415185
Heat capacity at 298.15 K (cal/mol K): 36.498
Atomization energy at 0 K (kcal/mol): -2069.776313109
Atomization energy at 298.15 K (kcal/mol): -2082.7293538871
Atomization enthalpy at 298.15 K (kcal/mol): -2095.17724992
Atomization free energy at 298.15 K (kcal/mol): -1923.620054374