Molecule SMILES: COC(C)CCO
Rotational constants A, B, C (GHz): 4.41106, 1.35833, 1.10529
Dipole moment mu (Debye): 1.8037
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1090.3308
Zero-point vibrational energy (Hartree): 0.169201
Internal energy at 0 K (Hartree): -348.043466
Internal energy at 298.15 K (Hartree): -348.034159
Enthalpy at 298.15 K (Hartree): -348.033214
Free energy at 298.15 K (Hartree): -348.077616
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1679.9495245481
Atomization energy at 298.15 K (kcal/mol): -1690.994937966
Atomization enthalpy at 298.15 K (kcal/mol): -1701.664473493
Atomization free energy at 298.15 K (kcal/mol): -1556.751310087