Molecule SMILES: c1c(nno1)CCO
Rotational constants A, B, C (GHz): 6.88827, 1.03643, 0.96049
Dipole moment mu (Debye): 2.5095
Isotropic polarizability alpha (Bohr^3): 59.44
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1146.8196
Zero-point vibrational energy (Hartree): 0.106851
Internal energy at 0 K (Hartree): -415.829764
Internal energy at 298.15 K (Hartree): -415.822269
Enthalpy at 298.15 K (Hartree): -415.821325
Free energy at 298.15 K (Hartree): -415.862616
Heat capacity at 298.15 K (cal/mol K): 26.156
Atomization energy at 0 K (kcal/mol): -1345.4784424221
Atomization energy at 298.15 K (kcal/mol): -1353.217510919
Atomization enthalpy at 298.15 K (kcal/mol): -1360.922066421
Atomization free energy at 298.15 K (kcal/mol): -1251.8352743521