Molecule SMILES: CCc1nn(c(=O)o1)C
Rotational constants A, B, C (GHz): 3.46332, 1.13666, 0.91095
Dipole moment mu (Debye): 2.934
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1297.4985
Zero-point vibrational energy (Hartree): 0.135768
Internal energy at 0 K (Hartree): -455.20077
Internal energy at 298.15 K (Hartree): -455.191774
Enthalpy at 298.15 K (Hartree): -455.19083
Free energy at 298.15 K (Hartree): -455.235212
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1674.097375614
Atomization energy at 298.15 K (kcal/mol): -1683.5608388431
Atomization enthalpy at 298.15 K (kcal/mol): -1693.043754851
Atomization free energy at 298.15 K (kcal/mol): -1558.953866677