Molecule SMILES: CCc1cnc(o1)CO
Rotational constants A, B, C (GHz): 4.55538, 0.89286, 0.78607
Dipole moment mu (Debye): 3.3315
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1467.5067
Zero-point vibrational energy (Hartree): 0.147378
Internal energy at 0 K (Hartree): -439.12478
Internal energy at 298.15 K (Hartree): -439.115545
Enthalpy at 298.15 K (Hartree): -439.114601
Free energy at 298.15 K (Hartree): -439.15986
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1775.017138048
Atomization energy at 298.15 K (kcal/mol): -1785.2198068791
Atomization enthalpy at 298.15 K (kcal/mol): -1795.295718892
Atomization free energy at 298.15 K (kcal/mol): -1653.896605886