Molecule SMILES: Cc1cc(=O)nccn1
Rotational constants A, B, C (GHz): 2.61874, 1.6371, 1.1049
Dipole moment mu (Debye): 3.801
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1071.2495
Zero-point vibrational energy (Hartree): 0.112706
Internal energy at 0 K (Hartree): -416.836008
Internal energy at 298.15 K (Hartree): -416.828266
Enthalpy at 298.15 K (Hartree): -416.827322
Free energy at 298.15 K (Hartree): -416.868397
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1582.224410433
Atomization energy at 298.15 K (kcal/mol): -1590.698291969
Atomization enthalpy at 298.15 K (kcal/mol): -1598.995215967
Atomization free energy at 298.15 K (kcal/mol): -1479.4196109631