Molecule SMILES: c1cncnc1CC=O
Rotational constants A, B, C (GHz): 4.52062, 0.96822, 0.8673
Dipole moment mu (Debye): 1.9488
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1284.633
Zero-point vibrational energy (Hartree): 0.113888
Internal energy at 0 K (Hartree): -416.870078
Internal energy at 298.15 K (Hartree): -416.862455
Enthalpy at 298.15 K (Hartree): -416.861511
Free energy at 298.15 K (Hartree): -416.903556
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1603.603642063
Atomization energy at 298.15 K (kcal/mol): -1612.1521971701
Atomization enthalpy at 298.15 K (kcal/mol): -1620.449121168
Atomization free energy at 298.15 K (kcal/mol): -1501.482199894