Molecule SMILES: Cc1c(ocn1)CCO
Rotational constants A, B, C (GHz): 3.10278, 0.99698, 0.79619
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1420.9184
Zero-point vibrational energy (Hartree): 0.14734
Internal energy at 0 K (Hartree): -439.121848
Internal energy at 298.15 K (Hartree): -439.112595
Enthalpy at 298.15 K (Hartree): -439.111651
Free energy at 298.15 K (Hartree): -439.156934
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1773.1772816601
Atomization energy at 298.15 K (kcal/mol): -1783.3686553291
Atomization enthalpy at 298.15 K (kcal/mol): -1793.444567342
Atomization free energy at 298.15 K (kcal/mol): -1652.060514552