Molecule SMILES: C(c1[nH]nc(n1)O)O
Rotational constants A, B, C (GHz): 7.01545, 1.30138, 1.10568
Dipole moment mu (Debye): 4.4744
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 988.1744
Zero-point vibrational energy (Hartree): 0.097008
Internal energy at 0 K (Hartree): -431.940321
Internal energy at 298.15 K (Hartree): -431.932888
Enthalpy at 298.15 K (Hartree): -431.931944
Free energy at 298.15 K (Hartree): -431.97306
Heat capacity at 298.15 K (cal/mol K): 26.087
Atomization energy at 0 K (kcal/mol): -1266.249783591
Atomization energy at 298.15 K (kcal/mol): -1273.138577393
Atomization enthalpy at 298.15 K (kcal/mol): -1280.25013689
Atomization free energy at 298.15 K (kcal/mol): -1178.913080971