Molecule SMILES: C(c1c(n[nH]n1)CO)O
Rotational constants A, B, C (GHz): 2.27419, 1.6156, 1.02084
Dipole moment mu (Debye): 2.6104
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1121.402
Zero-point vibrational energy (Hartree): 0.126644
Internal energy at 0 K (Hartree): -471.198694
Internal energy at 298.15 K (Hartree): -471.190492
Enthalpy at 298.15 K (Hartree): -471.189547
Free energy at 298.15 K (Hartree): -471.231736
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1524.190495586
Atomization energy at 298.15 K (kcal/mol): -1533.263020708
Atomization enthalpy at 298.15 K (kcal/mol): -1542.152313202
Atomization free energy at 298.15 K (kcal/mol): -1414.545848016