Molecule SMILES: c1cnc([nH]1)CCCO
Rotational constants A, B, C (GHz): 5.34642, 0.65843, 0.63888
Dipole moment mu (Debye): 2.3018
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1755.7207
Zero-point vibrational energy (Hartree): 0.16085
Internal energy at 0 K (Hartree): -419.244477
Internal energy at 298.15 K (Hartree): -419.235385
Enthalpy at 298.15 K (Hartree): -419.23444
Free energy at 298.15 K (Hartree): -419.279997
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1837.8571443261
Atomization energy at 298.15 K (kcal/mol): -1849.0380996881
Atomization enthalpy at 298.15 K (kcal/mol): -1859.706380197
Atomization free energy at 298.15 K (kcal/mol): -1710.2751519911