Molecule SMILES: CC(=O)C(=N)N1CCC1
Rotational constants A, B, C (GHz): 3.33109, 1.16763, 0.88385
Dipole moment mu (Debye): 2.6368
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1319.4127
Zero-point vibrational energy (Hartree): 0.158365
Internal energy at 0 K (Hartree): -419.216019
Internal energy at 298.15 K (Hartree): -419.206373
Enthalpy at 298.15 K (Hartree): -419.205429
Free energy at 298.15 K (Hartree): -419.252554
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1819.999493204
Atomization energy at 298.15 K (kcal/mol): -1830.83280858
Atomization enthalpy at 298.15 K (kcal/mol): -1841.501716598
Atomization free energy at 298.15 K (kcal/mol): -1693.054422504