Molecule SMILES: c1c2n(cn1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.13377, 1.75563, 1.14102
Dipole moment mu (Debye): 3.5742
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 996.2867
Zero-point vibrational energy (Hartree): 0.11622
Internal energy at 0 K (Hartree): -416.886593
Internal energy at 298.15 K (Hartree): -416.87985
Enthalpy at 298.15 K (Hartree): -416.878906
Free energy at 298.15 K (Hartree): -416.918308
Heat capacity at 298.15 K (cal/mol K): 25.474
Atomization energy at 0 K (kcal/mol): -1613.9669531981
Atomization energy at 298.15 K (kcal/mol): -1623.0677162251
Atomization enthalpy at 298.15 K (kcal/mol): -1631.364640223
Atomization free energy at 298.15 K (kcal/mol): -1510.7392126621