Molecule SMILES: c1c[nH]c(c1CCO)O
Rotational constants A, B, C (GHz): 3.05884, 1.27686, 0.94822
Dipole moment mu (Debye): 2.1985
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1218.3436
Zero-point vibrational energy (Hartree): 0.148875
Internal energy at 0 K (Hartree): -439.120886
Internal energy at 298.15 K (Hartree): -439.112316
Enthalpy at 298.15 K (Hartree): -439.111372
Free energy at 298.15 K (Hartree): -439.154239
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1772.5736180021
Atomization energy at 298.15 K (kcal/mol): -1783.1935803181
Atomization enthalpy at 298.15 K (kcal/mol): -1793.2694923311
Atomization free energy at 298.15 K (kcal/mol): -1650.369377797