Molecule SMILES: CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.34084, 3.5511, 2.16491
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 48.43
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 562.5203
Zero-point vibrational energy (Hartree): 0.09552
Internal energy at 0 K (Hartree): -302.580808
Internal energy at 298.15 K (Hartree): -302.574009
Enthalpy at 298.15 K (Hartree): -302.573065
Free energy at 298.15 K (Hartree): -302.611309
Heat capacity at 298.15 K (cal/mol K): 23.683
Atomization energy at 0 K (kcal/mol): -1133.628266477
Atomization energy at 298.15 K (kcal/mol): -1140.026348241
Atomization enthalpy at 298.15 K (kcal/mol): -1146.546166751
Atomization free energy at 298.15 K (kcal/mol): -1057.02008523