Molecule SMILES: CCc1c(nc(o1)O)C
Rotational constants A, B, C (GHz): 2.28463, 1.38493, 0.91397
Dipole moment mu (Debye): 0.8019
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1292.06
Zero-point vibrational energy (Hartree): 0.147213
Internal energy at 0 K (Hartree): -439.142638
Internal energy at 298.15 K (Hartree): -439.133515
Enthalpy at 298.15 K (Hartree): -439.132571
Free energy at 298.15 K (Hartree): -439.176836
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1786.22319377
Atomization energy at 298.15 K (kcal/mol): -1796.4961436091
Atomization enthalpy at 298.15 K (kcal/mol): -1806.572055622
Atomization free energy at 298.15 K (kcal/mol): -1664.54919867