Molecule SMILES: CCc1cnc(nc1)O
Rotational constants A, B, C (GHz): 4.67531, 0.99131, 0.8804
Dipole moment mu (Debye): 2.7971
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1325.6364
Zero-point vibrational energy (Hartree): 0.138058
Internal energy at 0 K (Hartree): -418.083287
Internal energy at 298.15 K (Hartree): -418.075248
Enthalpy at 298.15 K (Hartree): -418.074303
Free energy at 298.15 K (Hartree): -418.116648
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1737.05158853
Atomization energy at 298.15 K (kcal/mol): -1747.116205381
Atomization enthalpy at 298.15 K (kcal/mol): -1756.59849388
Atomization free energy at 298.15 K (kcal/mol): -1621.485766036