Molecule SMILES: CCc1nc(=O)cno1
Rotational constants A, B, C (GHz): 3.32756, 1.2333, 0.96804
Dipole moment mu (Debye): 3.2637
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1193.5205
Zero-point vibrational energy (Hartree): 0.112028
Internal energy at 0 K (Hartree): -453.950722
Internal energy at 298.15 K (Hartree): -453.942576
Enthalpy at 298.15 K (Hartree): -453.941632
Free energy at 298.15 K (Hartree): -453.984826
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1517.532625096
Atomization energy at 298.15 K (kcal/mol): -1525.752365487
Atomization enthalpy at 298.15 K (kcal/mol): -1534.0492894851
Atomization free energy at 298.15 K (kcal/mol): -1415.547979889