Molecule SMILES: c1cnc(cn1)CCO
Rotational constants A, B, C (GHz): 4.71583, 0.87773, 0.78662
Dipole moment mu (Debye): 1.3934
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1421.7967
Zero-point vibrational energy (Hartree): 0.137927
Internal energy at 0 K (Hartree): -418.050501
Internal energy at 298.15 K (Hartree): -418.042341
Enthalpy at 298.15 K (Hartree): -418.041396
Free energy at 298.15 K (Hartree): -418.084328
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1716.478078456
Atomization energy at 298.15 K (kcal/mol): -1726.4667667181
Atomization enthalpy at 298.15 K (kcal/mol): -1735.949055217
Atomization free energy at 298.15 K (kcal/mol): -1601.2046751561