Molecule SMILES: CCC1(C)OC1CCO
Rotational constants A, B, C (GHz): 3.10563, 0.77041, 0.69008
Dipole moment mu (Debye): 0.8984
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1740.9185
Zero-point vibrational energy (Hartree): 0.202653
Internal energy at 0 K (Hartree): -425.414286
Internal energy at 298.15 K (Hartree): -425.403118
Enthalpy at 298.15 K (Hartree): -425.402174
Free energy at 298.15 K (Hartree): -425.451497
Heat capacity at 298.15 K (cal/mol K): 39.774
Atomization energy at 0 K (kcal/mol): -2104.6036901181
Atomization energy at 298.15 K (kcal/mol): -2118.036775281
Atomization enthalpy at 298.15 K (kcal/mol): -2131.077667319
Atomization free energy at 298.15 K (kcal/mol): -1951.701082124