Molecule SMILES: NC(=O)N1CC2NC2C1
Rotational constants A, B, C (GHz): 3.56789, 1.24811, 1.04542
Dipole moment mu (Debye): 4.793
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1151.8215
Zero-point vibrational energy (Hartree): 0.150653
Internal energy at 0 K (Hartree): -435.285904
Internal energy at 298.15 K (Hartree): -435.277898
Enthalpy at 298.15 K (Hartree): -435.276954
Free energy at 298.15 K (Hartree): -435.318938
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1715.248788325
Atomization energy at 298.15 K (kcal/mol): -1726.222038208
Atomization enthalpy at 298.15 K (kcal/mol): -1736.297950221
Atomization free energy at 298.15 K (kcal/mol): -1592.484182583