Molecule SMILES: Cc1c(=O)n(ncn1)C
Rotational constants A, B, C (GHz): 2.56092, 1.82777, 1.08075
Dipole moment mu (Debye): 1.0054
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1074.7086
Zero-point vibrational energy (Hartree): 0.124631
Internal energy at 0 K (Hartree): -434.109761
Internal energy at 298.15 K (Hartree): -434.101366
Enthalpy at 298.15 K (Hartree): -434.100422
Free energy at 298.15 K (Hartree): -434.143129
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1605.060090452
Atomization energy at 298.15 K (kcal/mol): -1614.012133846
Atomization enthalpy at 298.15 K (kcal/mol): -1622.902053849
Atomization free energy at 298.15 K (kcal/mol): -1495.876034488