Molecule SMILES: CC(=O)NC(=O)NC
Rotational constants A, B, C (GHz): 4.18644, 1.29358, 1.00063
Dipole moment mu (Debye): 2.0059
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1148.0431
Zero-point vibrational energy (Hartree): 0.129689
Internal energy at 0 K (Hartree): -417.144421
Internal energy at 298.15 K (Hartree): -417.135188
Enthalpy at 298.15 K (Hartree): -417.134244
Free energy at 298.15 K (Hartree): -417.179763
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1542.585921921
Atomization energy at 298.15 K (kcal/mol): -1551.011485264
Atomization enthalpy at 298.15 K (kcal/mol): -1559.902032776
Atomization free energy at 298.15 K (kcal/mol): -1437.134289489