Molecule SMILES: C(c1[nH]c(nn1)CO)O
Rotational constants A, B, C (GHz): 3.07778, 1.1015, 0.83422
Dipole moment mu (Debye): 4.8155
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1327.063
Zero-point vibrational energy (Hartree): 0.124682
Internal energy at 0 K (Hartree): -471.209016
Internal energy at 298.15 K (Hartree): -471.200019
Enthalpy at 298.15 K (Hartree): -471.199075
Free energy at 298.15 K (Hartree): -471.243873
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1530.6676434841
Atomization energy at 298.15 K (kcal/mol): -1539.241298951
Atomization enthalpy at 298.15 K (kcal/mol): -1548.131218954
Atomization free energy at 298.15 K (kcal/mol): -1422.161924749