Molecule SMILES: c1cnc(nc1)CCO
Rotational constants A, B, C (GHz): 4.71411, 0.89955, 0.80736
Dipole moment mu (Debye): 2.6534
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1401.1011
Zero-point vibrational energy (Hartree): 0.137803
Internal energy at 0 K (Hartree): -418.057155
Internal energy at 298.15 K (Hartree): -418.048861
Enthalpy at 298.15 K (Hartree): -418.047917
Free energy at 298.15 K (Hartree): -418.091514
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1720.6535233421
Atomization energy at 298.15 K (kcal/mol): -1730.558125398
Atomization enthalpy at 298.15 K (kcal/mol): -1740.041041406
Atomization free energy at 298.15 K (kcal/mol): -1605.71395483