Molecule SMILES: Cc1cncnc1C=O
Rotational constants A, B, C (GHz): 3.0854, 1.51758, 1.02356
Dipole moment mu (Debye): 1.2562
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1088.9101
Zero-point vibrational energy (Hartree): 0.11375
Internal energy at 0 K (Hartree): -416.875665
Internal energy at 298.15 K (Hartree): -416.868015
Enthalpy at 298.15 K (Hartree): -416.86707
Free energy at 298.15 K (Hartree): -416.907993
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1607.109534846
Atomization energy at 298.15 K (kcal/mol): -1615.6411472101
Atomization enthalpy at 298.15 K (kcal/mol): -1623.937443699
Atomization free energy at 298.15 K (kcal/mol): -1504.266457327