Molecule SMILES: C1C(N1)(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.42404, 1.62093, 1.0909
Dipole moment mu (Debye): 1.9044
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1078.2638
Zero-point vibrational energy (Hartree): 0.125521
Internal energy at 0 K (Hartree): -471.25895
Internal energy at 298.15 K (Hartree): -471.25037
Enthalpy at 298.15 K (Hartree): -471.249426
Free energy at 298.15 K (Hartree): -471.292202
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1562.0016778901
Atomization energy at 298.15 K (kcal/mol): -1570.83700461
Atomization enthalpy at 298.15 K (kcal/mol): -1579.726924613
Atomization free energy at 298.15 K (kcal/mol): -1452.48880721