Molecule SMILES: Cc1nc([nH]n1)CCO
Rotational constants A, B, C (GHz): 4.63054, 0.79628, 0.71476
Dipole moment mu (Debye): 1.6083
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1575.1226
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -435.301544
Internal energy at 298.15 K (Hartree): -435.29225
Enthalpy at 298.15 K (Hartree): -435.291306
Free energy at 298.15 K (Hartree): -435.337063
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1725.063029085
Atomization energy at 298.15 K (kcal/mol): -1735.2280473761
Atomization enthalpy at 298.15 K (kcal/mol): -1745.303959389
Atomization free energy at 298.15 K (kcal/mol): -1603.857783208