Molecule SMILES: CCC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 6.08775, 1.26014, 1.06454
Dipole moment mu (Debye): 3.1353
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1085.2106
Zero-point vibrational energy (Hartree): 0.131165
Internal energy at 0 K (Hartree): -379.98613
Internal energy at 298.15 K (Hartree): -379.978351
Enthalpy at 298.15 K (Hartree): -379.977407
Free energy at 298.15 K (Hartree): -380.018704
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1579.932747565
Atomization energy at 298.15 K (kcal/mol): -1589.271336503
Atomization enthalpy at 298.15 K (kcal/mol): -1598.1618840151
Atomization free energy at 298.15 K (kcal/mol): -1473.000193893