Molecule SMILES: C1CC2=NCC(=O)N2C1
Rotational constants A, B, C (GHz): 3.01023, 1.65313, 1.10487
Dipole moment mu (Debye): 3.6555
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1062.6367
Zero-point vibrational energy (Hartree): 0.139319
Internal energy at 0 K (Hartree): -418.076734
Internal energy at 298.15 K (Hartree): -418.06948
Enthalpy at 298.15 K (Hartree): -418.068535
Free energy at 298.15 K (Hartree): -418.10865
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1732.939522053
Atomization energy at 298.15 K (kcal/mol): -1743.496733469
Atomization enthalpy at 298.15 K (kcal/mol): -1752.979021968
Atomization free energy at 298.15 K (kcal/mol): -1616.4669490541