Molecule SMILES: CCc1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 2.46759, 1.29376, 0.89597
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1282.1446
Zero-point vibrational energy (Hartree): 0.136122
Internal energy at 0 K (Hartree): -455.196953
Internal energy at 298.15 K (Hartree): -455.187803
Enthalpy at 298.15 K (Hartree): -455.186859
Free energy at 298.15 K (Hartree): -455.231092
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1671.7021737611
Atomization energy at 298.15 K (kcal/mol): -1681.069000604
Atomization enthalpy at 298.15 K (kcal/mol): -1690.5519166121
Atomization free energy at 298.15 K (kcal/mol): -1556.3685295971