Molecule SMILES: c1c(n(nn1)CCO)O
Rotational constants A, B, C (GHz): 3.24112, 1.07445, 0.86156
Dipole moment mu (Debye): 3.1783
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1293.4892
Zero-point vibrational energy (Hartree): 0.124604
Internal energy at 0 K (Hartree): -471.187188
Internal energy at 298.15 K (Hartree): -471.178419
Enthalpy at 298.15 K (Hartree): -471.177475
Free energy at 298.15 K (Hartree): -471.221769
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1516.970377032
Atomization energy at 298.15 K (kcal/mol): -1525.687104551
Atomization enthalpy at 298.15 K (kcal/mol): -1534.577024554
Atomization free energy at 298.15 K (kcal/mol): -1408.291465813