Molecule SMILES: CC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 5.68971, 1.76256, 1.37597
Dipole moment mu (Debye): 6.0988
Isotropic polarizability alpha (Bohr^3): 52.35
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 837.6449
Zero-point vibrational energy (Hartree): 0.100878
Internal energy at 0 K (Hartree): -377.842223
Internal energy at 298.15 K (Hartree): -377.834389
Enthalpy at 298.15 K (Hartree): -377.833445
Free energy at 298.15 K (Hartree): -377.874949
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1257.144628001
Atomization energy at 298.15 K (kcal/mol): -1263.781790694
Atomization enthalpy at 298.15 K (kcal/mol): -1270.8939777
Atomization free energy at 298.15 K (kcal/mol): -1172.5495122021