Molecule SMILES: Cc1nc(on1)CCO
Rotational constants A, B, C (GHz): 4.62722, 0.82469, 0.70916
Dipole moment mu (Debye): 2.5187
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1548.4039
Zero-point vibrational energy (Hartree): 0.135144
Internal energy at 0 K (Hartree): -455.156653
Internal energy at 298.15 K (Hartree): -455.147482
Enthalpy at 298.15 K (Hartree): -455.146538
Free energy at 298.15 K (Hartree): -455.191985
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1646.4135610611
Atomization energy at 298.15 K (kcal/mol): -1655.767210215
Atomization enthalpy at 298.15 K (kcal/mol): -1665.250126223
Atomization free energy at 298.15 K (kcal/mol): -1531.828535134