Molecule SMILES: COc1ncnc(=O)o1
Rotational constants A, B, C (GHz): 4.06734, 1.25741, 0.96635
Dipole moment mu (Debye): 5.4999
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1128.711
Zero-point vibrational energy (Hartree): 0.089638
Internal energy at 0 K (Hartree): -489.944718
Internal energy at 298.15 K (Hartree): -489.937077
Enthalpy at 298.15 K (Hartree): -489.936133
Free energy at 298.15 K (Hartree): -489.977496
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1377.4318282111
Atomization energy at 298.15 K (kcal/mol): -1384.19072765
Atomization enthalpy at 298.15 K (kcal/mol): -1391.301659638
Atomization free energy at 298.15 K (kcal/mol): -1287.73004417