Molecule SMILES: CCC1NC1C(=O)CC
Rotational constants A, B, C (GHz): 3.48208, 0.8232, 0.75404
Dipole moment mu (Debye): 3.6223
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1647.6817
Zero-point vibrational energy (Hartree): 0.19228
Internal energy at 0 K (Hartree): -404.351046
Internal energy at 298.15 K (Hartree): -404.340535
Enthalpy at 298.15 K (Hartree): -404.339591
Free energy at 298.15 K (Hartree): -404.387582
Heat capacity at 298.15 K (cal/mol K): 37.483
Atomization energy at 0 K (kcal/mol): -2052.991702377
Atomization energy at 298.15 K (kcal/mol): -2065.9485082091
Atomization enthalpy at 298.15 K (kcal/mol): -2078.396404242
Atomization free energy at 298.15 K (kcal/mol): -1906.298923447