Molecule SMILES: CN1CC2(NCC12)C=O
Rotational constants A, B, C (GHz): 2.29602, 1.5812, 1.11983
Dipole moment mu (Debye): 2.1605
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1137.4568
Zero-point vibrational energy (Hartree): 0.158515
Internal energy at 0 K (Hartree): -419.153511
Internal energy at 298.15 K (Hartree): -419.144876
Enthalpy at 298.15 K (Hartree): -419.143932
Free energy at 298.15 K (Hartree): -419.186888
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1780.775160632
Atomization energy at 298.15 K (kcal/mol): -1792.242887607
Atomization enthalpy at 298.15 K (kcal/mol): -1802.911795625
Atomization free energy at 298.15 K (kcal/mol): -1651.84841651