Molecule SMILES: CN1CC(N2CC2)C1=O
Rotational constants A, B, C (GHz): 3.2179, 1.22245, 1.04976
Dipole moment mu (Debye): 2.6154
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1208.1933
Zero-point vibrational energy (Hartree): 0.159402
Internal energy at 0 K (Hartree): -419.191899
Internal energy at 298.15 K (Hartree): -419.18289
Enthalpy at 298.15 K (Hartree): -419.181945
Free energy at 298.15 K (Hartree): -419.226217
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1804.863976124
Atomization energy at 298.15 K (kcal/mol): -1816.097014733
Atomization enthalpy at 298.15 K (kcal/mol): -1826.765295242
Atomization free energy at 298.15 K (kcal/mol): -1676.527717971