Molecule SMILES: N=C1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.82873, 2.26456, 1.55287
Dipole moment mu (Debye): 2.6253
Isotropic polarizability alpha (Bohr^3): 56.42
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 757.794
Zero-point vibrational energy (Hartree): 0.085371
Internal energy at 0 K (Hartree): -414.680097
Internal energy at 298.15 K (Hartree): -414.674134
Enthalpy at 298.15 K (Hartree): -414.67319
Free energy at 298.15 K (Hartree): -414.710303
Heat capacity at 298.15 K (cal/mol K): 22.447
Atomization energy at 0 K (kcal/mol): -1251.903672833
Atomization energy at 298.15 K (kcal/mol): -1258.82697963
Atomization enthalpy at 298.15 K (kcal/mol): -1265.345543122
Atomization free energy at 298.15 K (kcal/mol): -1169.971077721