Molecule SMILES: CCc1ncoc(=O)n1
Rotational constants A, B, C (GHz): 3.03145, 1.34899, 0.94429
Dipole moment mu (Debye): 3.6959
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1187.2373
Zero-point vibrational energy (Hartree): 0.112523
Internal energy at 0 K (Hartree): -454.0127
Internal energy at 298.15 K (Hartree): -454.004683
Enthalpy at 298.15 K (Hartree): -454.003739
Free energy at 298.15 K (Hartree): -454.04605
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1556.424377898
Atomization energy at 298.15 K (kcal/mol): -1564.72506695
Atomization enthalpy at 298.15 K (kcal/mol): -1573.021990948
Atomization free energy at 298.15 K (kcal/mol): -1453.966590905