Molecule SMILES: Cc1c(=O)ncccn1
Rotational constants A, B, C (GHz): 2.53417, 1.78095, 1.25318
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1003.1366
Zero-point vibrational energy (Hartree): 0.112999
Internal energy at 0 K (Hartree): -416.846352
Internal energy at 298.15 K (Hartree): -416.838576
Enthalpy at 298.15 K (Hartree): -416.837631
Free energy at 298.15 K (Hartree): -416.878727
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1588.7153635291
Atomization energy at 298.15 K (kcal/mol): -1597.167909759
Atomization enthalpy at 298.15 K (kcal/mol): -1605.464206248
Atomization free energy at 298.15 K (kcal/mol): -1485.9017789331