Molecule SMILES: CCc1nc(cn1C)O
Rotational constants A, B, C (GHz): 2.74278, 1.24257, 0.92112
Dipole moment mu (Debye): 3.089
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1297.9448
Zero-point vibrational energy (Hartree): 0.159611
Internal energy at 0 K (Hartree): -419.256591
Internal energy at 298.15 K (Hartree): -419.247145
Enthalpy at 298.15 K (Hartree): -419.2462
Free energy at 298.15 K (Hartree): -419.291393
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1845.4587883521
Atomization energy at 298.15 K (kcal/mol): -1856.417605528
Atomization enthalpy at 298.15 K (kcal/mol): -1867.085886037
Atomization free energy at 298.15 K (kcal/mol): -1717.426244555