Molecule SMILES: C(=O)C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.99771, 1.40794, 1.04123
Dipole moment mu (Debye): 2.1899
Isotropic polarizability alpha (Bohr^3): 53.73
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1016.0387
Zero-point vibrational energy (Hartree): 0.08327
Internal energy at 0 K (Hartree): -451.876831
Internal energy at 298.15 K (Hartree): -451.869017
Enthalpy at 298.15 K (Hartree): -451.868073
Free energy at 298.15 K (Hartree): -451.909586
Heat capacity at 298.15 K (cal/mol K): 27.006
Atomization energy at 0 K (kcal/mol): -1238.680175676
Atomization energy at 298.15 K (kcal/mol): -1244.441335805
Atomization enthalpy at 298.15 K (kcal/mol): -1250.959899297
Atomization free energy at 298.15 K (kcal/mol): -1158.091077333