Molecule SMILES: C1CC(=O)N2C1=NCC2
Rotational constants A, B, C (GHz): 2.94639, 1.67363, 1.09626
Dipole moment mu (Debye): 1.204
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1065.3837
Zero-point vibrational energy (Hartree): 0.139284
Internal energy at 0 K (Hartree): -418.0785
Internal energy at 298.15 K (Hartree): -418.070957
Enthalpy at 298.15 K (Hartree): -418.070013
Free energy at 298.15 K (Hartree): -418.111397
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1734.0477029471
Atomization energy at 298.15 K (kcal/mol): -1744.423564262
Atomization enthalpy at 298.15 K (kcal/mol): -1753.90648027
Atomization free energy at 298.15 K (kcal/mol): -1618.1907162771