Molecule SMILES: CCc1c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 2.72666, 1.49789, 0.97826
Dipole moment mu (Debye): 1.026
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1162.1553
Zero-point vibrational energy (Hartree): 0.125719
Internal energy at 0 K (Hartree): -434.108793
Internal energy at 298.15 K (Hartree): -434.100776
Enthalpy at 298.15 K (Hartree): -434.099832
Free energy at 298.15 K (Hartree): -434.141971
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1604.45266174
Atomization energy at 298.15 K (kcal/mol): -1613.641903536
Atomization enthalpy at 298.15 K (kcal/mol): -1622.531823539
Atomization free energy at 298.15 K (kcal/mol): -1495.149379066