Molecule SMILES: Cc1cnccnc1=O
Rotational constants A, B, C (GHz): 2.61514, 1.75104, 1.17942
Dipole moment mu (Debye): 2.8892
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1024.2842
Zero-point vibrational energy (Hartree): 0.113012
Internal energy at 0 K (Hartree): -416.836577
Internal energy at 298.15 K (Hartree): -416.828837
Enthalpy at 298.15 K (Hartree): -416.827893
Free energy at 298.15 K (Hartree): -416.868903
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1582.581463054
Atomization energy at 298.15 K (kcal/mol): -1591.0565996081
Atomization enthalpy at 298.15 K (kcal/mol): -1599.353523606
Atomization free energy at 298.15 K (kcal/mol): -1479.737130517