Molecule SMILES: CN=C1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.20212, 1.36355, 1.02156
Dipole moment mu (Debye): 2.6067
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1141.2191
Zero-point vibrational energy (Hartree): 0.125439
Internal energy at 0 K (Hartree): -434.090227
Internal energy at 298.15 K (Hartree): -434.082289
Enthalpy at 298.15 K (Hartree): -434.081344
Free energy at 298.15 K (Hartree): -434.123228
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1592.802329646
Atomization energy at 298.15 K (kcal/mol): -1602.041144653
Atomization enthalpy at 298.15 K (kcal/mol): -1610.930437147
Atomization free energy at 298.15 K (kcal/mol): -1483.387977879