Molecule SMILES: CCc1nc(no1)C=O
Rotational constants A, B, C (GHz): 5.8204, 0.87136, 0.80523
Dipole moment mu (Debye): 4.6135
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1398.1219
Zero-point vibrational energy (Hartree): 0.111796
Internal energy at 0 K (Hartree): -453.960394
Internal energy at 298.15 K (Hartree): -453.951973
Enthalpy at 298.15 K (Hartree): -453.951028
Free energy at 298.15 K (Hartree): -453.994843
Heat capacity at 298.15 K (cal/mol K): 28.876
Atomization energy at 0 K (kcal/mol): -1523.6018921441
Atomization energy at 298.15 K (kcal/mol): -1531.6490675601
Atomization enthalpy at 298.15 K (kcal/mol): -1539.945364049
Atomization free energy at 298.15 K (kcal/mol): -1421.833737542