Molecule SMILES: O=C1CC2NC(=O)NC12
Rotational constants A, B, C (GHz): 3.26378, 1.39988, 1.18145
Dipole moment mu (Debye): 4.2856
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1025.2349
Zero-point vibrational energy (Hartree): 0.1139
Internal energy at 0 K (Hartree): -453.996354
Internal energy at 298.15 K (Hartree): -453.988859
Enthalpy at 298.15 K (Hartree): -453.987914
Free energy at 298.15 K (Hartree): -454.02884
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1546.167115784
Atomization energy at 298.15 K (kcal/mol): -1554.7953645341
Atomization enthalpy at 298.15 K (kcal/mol): -1563.0916610231
Atomization free energy at 298.15 K (kcal/mol): -1443.167161015