Molecule SMILES: c1c(nc2n1CC2)C=O
Rotational constants A, B, C (GHz): 5.88208, 1.05635, 0.90586
Dipole moment mu (Debye): 7.3954
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1220.7204
Zero-point vibrational energy (Hartree): 0.114382
Internal energy at 0 K (Hartree): -416.821547
Internal energy at 298.15 K (Hartree): -416.814285
Enthalpy at 298.15 K (Hartree): -416.813341
Free energy at 298.15 K (Hartree): -416.853719
Heat capacity at 298.15 K (cal/mol K): 26.571
Atomization energy at 0 K (kcal/mol): -1573.1500027841
Atomization energy at 298.15 K (kcal/mol): -1581.9250886401
Atomization enthalpy at 298.15 K (kcal/mol): -1590.222012638
Atomization free energy at 298.15 K (kcal/mol): -1470.209033861