Molecule SMILES: CC1CNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 2.91057, 1.38854, 0.97334
Dipole moment mu (Debye): 5.6596
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1194.8495
Zero-point vibrational energy (Hartree): 0.150535
Internal energy at 0 K (Hartree): -435.321809
Internal energy at 298.15 K (Hartree): -435.313481
Enthalpy at 298.15 K (Hartree): -435.312537
Free energy at 298.15 K (Hartree): -435.35471
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1737.77949897
Atomization energy at 298.15 K (kcal/mol): -1748.5506909551
Atomization enthalpy at 298.15 K (kcal/mol): -1758.626602968
Atomization free energy at 298.15 K (kcal/mol): -1614.931434531