Molecule SMILES: c1c(c(c2n1CC2)O)O
Rotational constants A, B, C (GHz): 3.21648, 1.46879, 1.03315
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1103.7631
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -437.870027
Internal energy at 298.15 K (Hartree): -437.861877
Enthalpy at 298.15 K (Hartree): -437.860933
Free energy at 298.15 K (Hartree): -437.902546
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1615.499957685
Atomization energy at 298.15 K (kcal/mol): -1624.6063682931
Atomization enthalpy at 298.15 K (kcal/mol): -1633.496288296
Atomization free energy at 298.15 K (kcal/mol): -1506.143336746