Molecule SMILES: N=C1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.86999, 2.1629, 1.50917
Dipole moment mu (Debye): 2.1392
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 784.5964
Zero-point vibrational energy (Hartree): 0.098123
Internal energy at 0 K (Hartree): -394.806237
Internal energy at 298.15 K (Hartree): -394.800098
Enthalpy at 298.15 K (Hartree): -394.799154
Free energy at 298.15 K (Hartree): -394.836519
Heat capacity at 298.15 K (cal/mol K): 23.591
Atomization energy at 0 K (kcal/mol): -1318.786719598
Atomization energy at 298.15 K (kcal/mol): -1326.488137555
Atomization enthalpy at 298.15 K (kcal/mol): -1333.599697052
Atomization free energy at 298.15 K (kcal/mol): -1230.164251037