Molecule SMILES: CCc1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 2.98939, 1.35867, 0.94486
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1185.6368
Zero-point vibrational energy (Hartree): 0.112998
Internal energy at 0 K (Hartree): -450.137581
Internal energy at 298.15 K (Hartree): -450.129591
Enthalpy at 298.15 K (Hartree): -450.128647
Free energy at 298.15 K (Hartree): -450.170834
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1473.9132194881
Atomization energy at 298.15 K (kcal/mol): -1482.230223774
Atomization enthalpy at 298.15 K (kcal/mol): -1490.527147772
Atomization free energy at 298.15 K (kcal/mol): -1371.034373956