Molecule SMILES: c1cn2c(n1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.1805, 1.73303, 1.13763
Dipole moment mu (Debye): 5.9817
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1001.5949
Zero-point vibrational energy (Hartree): 0.116279
Internal energy at 0 K (Hartree): -416.874399
Internal energy at 298.15 K (Hartree): -416.867684
Enthalpy at 298.15 K (Hartree): -416.86674
Free energy at 298.15 K (Hartree): -416.90595
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1606.315108452
Atomization energy at 298.15 K (kcal/mol): -1615.4334417311
Atomization enthalpy at 298.15 K (kcal/mol): -1623.730365729
Atomization free energy at 298.15 K (kcal/mol): -1502.98445644