Molecule SMILES: CNC(=O)n1cncn1
Rotational constants A, B, C (GHz): 4.55244, 1.12334, 0.90617
Dipole moment mu (Debye): 3.0722
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1223.8128
Zero-point vibrational energy (Hartree): 0.115013
Internal energy at 0 K (Hartree): -450.188624
Internal energy at 298.15 K (Hartree): -450.180558
Enthalpy at 298.15 K (Hartree): -450.179613
Free energy at 298.15 K (Hartree): -450.222158
Heat capacity at 298.15 K (cal/mol K): 28.028
Atomization energy at 0 K (kcal/mol): -1505.943161375
Atomization energy at 298.15 K (kcal/mol): -1514.212474977
Atomization enthalpy at 298.15 K (kcal/mol): -1522.508771466
Atomization free energy at 298.15 K (kcal/mol): -1403.240645872