Molecule SMILES: CCc1c(nc(o1)C)O
Rotational constants A, B, C (GHz): 2.32203, 1.36362, 0.91048
Dipole moment mu (Debye): 0.9182
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1305.5599
Zero-point vibrational energy (Hartree): 0.146702
Internal energy at 0 K (Hartree): -439.140569
Internal energy at 298.15 K (Hartree): -439.131166
Enthalpy at 298.15 K (Hartree): -439.130221
Free energy at 298.15 K (Hartree): -439.175312
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1784.9248776491
Atomization energy at 298.15 K (kcal/mol): -1795.022124968
Atomization enthalpy at 298.15 K (kcal/mol): -1805.0974094721
Atomization free energy at 298.15 K (kcal/mol): -1663.5928749541