Molecule SMILES: CC1N2CC2CNC1=O
Rotational constants A, B, C (GHz): 2.58117, 1.68004, 1.22374
Dipole moment mu (Debye): 4.0294
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1053.3206
Zero-point vibrational energy (Hartree): 0.16155
Internal energy at 0 K (Hartree): -419.214422
Internal energy at 298.15 K (Hartree): -419.206357
Enthalpy at 298.15 K (Hartree): -419.205413
Free energy at 298.15 K (Hartree): -419.247018
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1818.9973613311
Atomization energy at 298.15 K (kcal/mol): -1830.8227684361
Atomization enthalpy at 298.15 K (kcal/mol): -1841.491676454
Atomization free energy at 298.15 K (kcal/mol): -1689.5805326801