Molecule SMILES: CN1CC2CCN2C1=O
Rotational constants A, B, C (GHz): 2.88516, 1.62934, 1.17428
Dipole moment mu (Debye): 4.2103
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1078.5594
Zero-point vibrational energy (Hartree): 0.161777
Internal energy at 0 K (Hartree): -419.236653
Internal energy at 298.15 K (Hartree): -419.228475
Enthalpy at 298.15 K (Hartree): -419.227531
Free energy at 298.15 K (Hartree): -419.269763
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1832.94751391
Atomization energy at 298.15 K (kcal/mol): -1844.7020124981
Atomization enthalpy at 298.15 K (kcal/mol): -1855.370920516
Atomization free energy at 298.15 K (kcal/mol): -1703.8532248851