Molecule SMILES: c1c2n(nn1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.15388, 1.79346, 1.15962
Dipole moment mu (Debye): 6.0592
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 970.8076
Zero-point vibrational energy (Hartree): 0.103761
Internal energy at 0 K (Hartree): -432.899567
Internal energy at 298.15 K (Hartree): -432.89295
Enthalpy at 298.15 K (Hartree): -432.892006
Free energy at 298.15 K (Hartree): -432.931143
Heat capacity at 298.15 K (cal/mol K): 24.681
Atomization energy at 0 K (kcal/mol): -1473.5040836201
Atomization energy at 298.15 K (kcal/mol): -1481.7947325281
Atomization enthalpy at 298.15 K (kcal/mol): -1489.498660521
Atomization free energy at 298.15 K (kcal/mol): -1376.5664933001