Molecule SMILES: NC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 4.3115, 1.62649, 1.43745
Dipole moment mu (Debye): 4.5362
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 886.3409
Zero-point vibrational energy (Hartree): 0.132362
Internal energy at 0 K (Hartree): -379.908898
Internal energy at 298.15 K (Hartree): -379.901737
Enthalpy at 298.15 K (Hartree): -379.900793
Free energy at 298.15 K (Hartree): -379.940766
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1531.468972477
Atomization energy at 298.15 K (kcal/mol): -1541.195361977
Atomization enthalpy at 298.15 K (kcal/mol): -1550.085909489
Atomization free energy at 298.15 K (kcal/mol): -1424.093397451