Molecule SMILES: CN1CCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.61062, 1.76727, 1.14919
Dipole moment mu (Debye): 4.4427
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1078.1449
Zero-point vibrational energy (Hartree): 0.16155
Internal energy at 0 K (Hartree): -419.226514
Internal energy at 298.15 K (Hartree): -419.218339
Enthalpy at 298.15 K (Hartree): -419.217395
Free energy at 298.15 K (Hartree): -419.259302
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1826.585200159
Atomization energy at 298.15 K (kcal/mol): -1838.3415812741
Atomization enthalpy at 298.15 K (kcal/mol): -1849.010489292
Atomization free energy at 298.15 K (kcal/mol): -1697.288853236