Molecule SMILES: Cc1c(=O)cnccn1
Rotational constants A, B, C (GHz): 2.66509, 1.72103, 1.09487
Dipole moment mu (Debye): 1.7353
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1056.6582
Zero-point vibrational energy (Hartree): 0.112653
Internal energy at 0 K (Hartree): -416.83065
Internal energy at 298.15 K (Hartree): -416.822781
Enthalpy at 298.15 K (Hartree): -416.821836
Free energy at 298.15 K (Hartree): -416.863583
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1578.862217211
Atomization energy at 298.15 K (kcal/mol): -1587.2564051041
Atomization enthalpy at 298.15 K (kcal/mol): -1595.552701593
Atomization free energy at 298.15 K (kcal/mol): -1476.398782637