Molecule SMILES: NC1=CC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.51372, 1.79834, 1.14161
Dipole moment mu (Debye): 6.1767
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1048.8542
Zero-point vibrational energy (Hartree): 0.138677
Internal energy at 0 K (Hartree): -418.037611
Internal energy at 298.15 K (Hartree): -418.030029
Enthalpy at 298.15 K (Hartree): -418.029085
Free energy at 298.15 K (Hartree): -418.069515
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1708.3894874461
Atomization energy at 298.15 K (kcal/mol): -1718.74087591
Atomization enthalpy at 298.15 K (kcal/mol): -1728.223791918
Atomization free energy at 298.15 K (kcal/mol): -1591.909384339