Molecule SMILES: Cn1cnc(=O)cn1
Rotational constants A, B, C (GHz): 5.81535, 1.64502, 1.29275
Dipole moment mu (Debye): 6.1985
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 880.8038
Zero-point vibrational energy (Hartree): 0.097149
Internal energy at 0 K (Hartree): -394.802875
Internal energy at 298.15 K (Hartree): -394.796056
Enthalpy at 298.15 K (Hartree): -394.795112
Free energy at 298.15 K (Hartree): -394.834434
Heat capacity at 298.15 K (cal/mol K): 24.128
Atomization energy at 0 K (kcal/mol): -1316.67703434
Atomization energy at 298.15 K (kcal/mol): -1323.951746177
Atomization enthalpy at 298.15 K (kcal/mol): -1331.063305674
Atomization free energy at 298.15 K (kcal/mol): -1228.855894772