Molecule SMILES: c1c(c2n(c1O)CC2)O
Rotational constants A, B, C (GHz): 2.25807, 1.82218, 1.03069
Dipole moment mu (Debye): 1.8515
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.1679
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1100.1978
Zero-point vibrational energy (Hartree): 0.124906
Internal energy at 0 K (Hartree): -437.871374
Internal energy at 298.15 K (Hartree): -437.863189
Enthalpy at 298.15 K (Hartree): -437.862245
Free energy at 298.15 K (Hartree): -437.903974
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1616.3452123081
Atomization energy at 298.15 K (kcal/mol): -1625.429660101
Atomization enthalpy at 298.15 K (kcal/mol): -1634.319580104
Atomization free energy at 298.15 K (kcal/mol): -1507.039419598