Molecule SMILES: Cc1nc(no1)CCO
Rotational constants A, B, C (GHz): 4.73717, 0.80177, 0.72085
Dipole moment mu (Debye): 2.9064
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1548.9501
Zero-point vibrational energy (Hartree): 0.135354
Internal energy at 0 K (Hartree): -455.156729
Internal energy at 298.15 K (Hartree): -455.147572
Enthalpy at 298.15 K (Hartree): -455.146628
Free energy at 298.15 K (Hartree): -455.192022
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1646.461251745
Atomization energy at 298.15 K (kcal/mol): -1655.8236860251
Atomization enthalpy at 298.15 K (kcal/mol): -1665.306602033
Atomization free energy at 298.15 K (kcal/mol): -1531.851752967