Molecule SMILES: CCc1c([nH]nc1O)O
Rotational constants A, B, C (GHz): 2.0151, 1.69783, 0.98109
Dipole moment mu (Debye): 1.7729
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1182.9576
Zero-point vibrational energy (Hartree): 0.135859
Internal energy at 0 K (Hartree): -455.172031
Internal energy at 298.15 K (Hartree): -455.162735
Enthalpy at 298.15 K (Hartree): -455.161791
Free energy at 298.15 K (Hartree): -455.206382
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1656.0633944631
Atomization energy at 298.15 K (kcal/mol): -1665.338604992
Atomization enthalpy at 298.15 K (kcal/mol): -1674.821521
Atomization free energy at 298.15 K (kcal/mol): -1540.8627822071