Molecule SMILES: Cc1nc(co1)CCO
Rotational constants A, B, C (GHz): 4.53489, 0.79093, 0.7085
Dipole moment mu (Debye): 1.6934
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1585.4495
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -439.125347
Internal energy at 298.15 K (Hartree): -439.116108
Enthalpy at 298.15 K (Hartree): -439.115164
Free energy at 298.15 K (Hartree): -439.16043
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1775.372935651
Atomization energy at 298.15 K (kcal/mol): -1785.5730944461
Atomization enthalpy at 298.15 K (kcal/mol): -1795.649006459
Atomization free energy at 298.15 K (kcal/mol): -1654.2542860161