Molecule SMILES: c1c(c2n(n1)CC2)CO
Rotational constants A, B, C (GHz): 2.96246, 1.40444, 0.99421
Dipole moment mu (Debye): 2.769
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1167.5573
Zero-point vibrational energy (Hartree): 0.13795
Internal energy at 0 K (Hartree): -417.981709
Internal energy at 298.15 K (Hartree): -417.97364
Enthalpy at 298.15 K (Hartree): -417.972695
Free energy at 298.15 K (Hartree): -418.015551
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1673.3104793281
Atomization energy at 298.15 K (kcal/mol): -1683.3562709091
Atomization enthalpy at 298.15 K (kcal/mol): -1692.838559408
Atomization free energy at 298.15 K (kcal/mol): -1558.0464886631