Molecule SMILES: Cn1cnc(c1N)C=O
Rotational constants A, B, C (GHz): 3.45179, 1.24107, 0.9198
Dipole moment mu (Debye): 7.9809
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1212.568
Zero-point vibrational energy (Hartree): 0.124978
Internal energy at 0 K (Hartree): -434.111889
Internal energy at 298.15 K (Hartree): -434.103186
Enthalpy at 298.15 K (Hartree): -434.102242
Free energy at 298.15 K (Hartree): -434.145362
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1606.395429604
Atomization energy at 298.15 K (kcal/mol): -1615.154200226
Atomization enthalpy at 298.15 K (kcal/mol): -1624.044120229
Atomization free energy at 298.15 K (kcal/mol): -1497.277262085