Molecule SMILES: CCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.14214, 1.83219, 1.37519
Dipole moment mu (Debye): 1.8503
Isotropic polarizability alpha (Bohr^3): 59.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 865.4784
Zero-point vibrational energy (Hartree): 0.124026
Internal energy at 0 K (Hartree): -341.869909
Internal energy at 298.15 K (Hartree): -341.861822
Enthalpy at 298.15 K (Hartree): -341.860877
Free energy at 298.15 K (Hartree): -341.902543
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1410.8510750241
Atomization energy at 298.15 K (kcal/mol): -1419.1072109371
Atomization enthalpy at 298.15 K (kcal/mol): -1427.404762444
Atomization free energy at 298.15 K (kcal/mol): -1313.083290297