Molecule SMILES: CC(=O)NC(=O)CN
Rotational constants A, B, C (GHz): 5.31925, 1.05435, 0.89372
Dipole moment mu (Debye): 4.7582
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1259.9578
Zero-point vibrational energy (Hartree): 0.128807
Internal energy at 0 K (Hartree): -417.111036
Internal energy at 298.15 K (Hartree): -417.101443
Enthalpy at 298.15 K (Hartree): -417.100499
Free energy at 298.15 K (Hartree): -417.147217
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1521.636533956
Atomization energy at 298.15 K (kcal/mol): -1529.836194059
Atomization enthalpy at 298.15 K (kcal/mol): -1538.726741571
Atomization free energy at 298.15 K (kcal/mol): -1416.711381575