Molecule SMILES: CC1CNC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.42171, 1.24024, 0.94807
Dipole moment mu (Debye): 1.8389
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1219.5871
Zero-point vibrational energy (Hartree): 0.150432
Internal energy at 0 K (Hartree): -435.323118
Internal energy at 298.15 K (Hartree): -435.314748
Enthalpy at 298.15 K (Hartree): -435.313804
Free energy at 298.15 K (Hartree): -435.356377
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1738.6009082511
Atomization energy at 298.15 K (kcal/mol): -1749.345744858
Atomization enthalpy at 298.15 K (kcal/mol): -1759.421656871
Atomization free energy at 298.15 K (kcal/mol): -1615.977492034