Molecule SMILES: COc1ncc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.06419, 1.10305, 0.91096
Dipole moment mu (Debye): 2.9906
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1198.8568
Zero-point vibrational energy (Hartree): 0.102242
Internal energy at 0 K (Hartree): -470.026013
Internal energy at 298.15 K (Hartree): -470.018423
Enthalpy at 298.15 K (Hartree): -470.017479
Free energy at 298.15 K (Hartree): -470.058387
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1416.174233871
Atomization energy at 298.15 K (kcal/mol): -1423.853689013
Atomization enthalpy at 298.15 K (kcal/mol): -1431.557617006
Atomization free energy at 298.15 K (kcal/mol): -1319.481372061