Molecule SMILES: NC(=O)NC1CC2NC12
Rotational constants A, B, C (GHz): 4.1905, 0.94617, 0.86452
Dipole moment mu (Debye): 3.5217
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1350.4409
Zero-point vibrational energy (Hartree): 0.149383
Internal energy at 0 K (Hartree): -435.259332
Internal energy at 298.15 K (Hartree): -435.250863
Enthalpy at 298.15 K (Hartree): -435.249918
Free energy at 298.15 K (Hartree): -435.293438
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1698.574619177
Atomization energy at 298.15 K (kcal/mol): -1709.257332393
Atomization enthalpy at 298.15 K (kcal/mol): -1719.332616897
Atomization free energy at 298.15 K (kcal/mol): -1576.482703083