Molecule SMILES: C(c1c(nn[nH]1)CO)O
Rotational constants A, B, C (GHz): 1.98531, 1.58164, 0.93525
Dipole moment mu (Debye): 2.9159
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1201.7796
Zero-point vibrational energy (Hartree): 0.125461
Internal energy at 0 K (Hartree): -471.189904
Internal energy at 298.15 K (Hartree): -471.181242
Enthalpy at 298.15 K (Hartree): -471.180298
Free energy at 298.15 K (Hartree): -471.224051
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1518.6746914761
Atomization energy at 298.15 K (kcal/mol): -1527.458562458
Atomization enthalpy at 298.15 K (kcal/mol): -1536.348482461
Atomization free energy at 298.15 K (kcal/mol): -1409.723441351