Molecule SMILES: CCC1CN(C=O)C1C
Rotational constants A, B, C (GHz): 2.77714, 0.99661, 0.78829
Dipole moment mu (Debye): 4.4259
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1509.0641
Zero-point vibrational energy (Hartree): 0.193223
Internal energy at 0 K (Hartree): -404.371161
Internal energy at 298.15 K (Hartree): -404.360994
Enthalpy at 298.15 K (Hartree): -404.360049
Free energy at 298.15 K (Hartree): -404.407155
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2065.614045912
Atomization energy at 298.15 K (kcal/mol): -2078.7867148401
Atomization enthalpy at 298.15 K (kcal/mol): -2091.233983364
Atomization free energy at 298.15 K (kcal/mol): -1918.581157104