Molecule SMILES: CCC(=NC)NC(=O)N
Rotational constants A, B, C (GHz): 2.44956, 1.06651, 0.79513
Dipole moment mu (Debye): 4.0314
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1472.7028
Zero-point vibrational energy (Hartree): 0.169927
Internal energy at 0 K (Hartree): -436.526009
Internal energy at 298.15 K (Hartree): -436.51529
Enthalpy at 298.15 K (Hartree): -436.514345
Free energy at 298.15 K (Hartree): -436.563004
Heat capacity at 298.15 K (cal/mol K): 37.556
Atomization energy at 0 K (kcal/mol): -1865.574216856
Atomization energy at 298.15 K (kcal/mol): -1876.62214031
Atomization enthalpy at 298.15 K (kcal/mol): -1887.883416824
Atomization free energy at 298.15 K (kcal/mol): -1731.924212491