Molecule SMILES: OC1C2NCC(=O)NC12
Rotational constants A, B, C (GHz): 2.96631, 1.42922, 1.25546
Dipole moment mu (Debye): 4.1449
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1032.4919
Zero-point vibrational energy (Hartree): 0.13876
Internal energy at 0 K (Hartree): -455.149279
Internal energy at 298.15 K (Hartree): -455.141744
Enthalpy at 298.15 K (Hartree): -455.140799
Free energy at 298.15 K (Hartree): -455.18141
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1641.786309695
Atomization energy at 298.15 K (kcal/mol): -1652.166563573
Atomization enthalpy at 298.15 K (kcal/mol): -1661.648852072
Atomization free energy at 298.15 K (kcal/mol): -1525.1926274591