Molecule SMILES: CCN1CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.78159, 1.42354, 1.11808
Dipole moment mu (Debye): 4.6656
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1147.6569
Zero-point vibrational energy (Hartree): 0.160806
Internal energy at 0 K (Hartree): -419.228944
Internal energy at 298.15 K (Hartree): -419.220536
Enthalpy at 298.15 K (Hartree): -419.219592
Free energy at 298.15 K (Hartree): -419.262606
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1828.1100470291
Atomization energy at 298.15 K (kcal/mol): -1839.720218547
Atomization enthalpy at 298.15 K (kcal/mol): -1850.389126565
Atomization free energy at 298.15 K (kcal/mol): -1699.362142972