Molecule SMILES: Cn1c(c(nn1)C=O)N
Rotational constants A, B, C (GHz): 3.48777, 1.25186, 0.92753
Dipole moment mu (Debye): 8.2779
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1190.4152
Zero-point vibrational energy (Hartree): 0.112478
Internal energy at 0 K (Hartree): -450.132619
Internal energy at 298.15 K (Hartree): -450.123978
Enthalpy at 298.15 K (Hartree): -450.123033
Free energy at 298.15 K (Hartree): -450.166045
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1470.79951983
Atomization energy at 298.15 K (kcal/mol): -1478.708015757
Atomization enthalpy at 298.15 K (kcal/mol): -1487.004312246
Atomization free energy at 298.15 K (kcal/mol): -1368.029233355