Molecule SMILES: NC(=O)C(=N)N1CCC1
Rotational constants A, B, C (GHz): 3.32815, 1.20222, 0.89815
Dipole moment mu (Debye): 1.9398
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1269.7382
Zero-point vibrational energy (Hartree): 0.148538
Internal energy at 0 K (Hartree): -435.292717
Internal energy at 298.15 K (Hartree): -435.283521
Enthalpy at 298.15 K (Hartree): -435.282577
Free energy at 298.15 K (Hartree): -435.327882
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1719.524007142
Atomization energy at 298.15 K (kcal/mol): -1729.750521315
Atomization enthalpy at 298.15 K (kcal/mol): -1739.826433328
Atomization free energy at 298.15 K (kcal/mol): -1598.096623079