Molecule SMILES: CCC1OCC1(C)O
Rotational constants A, B, C (GHz): 3.22365, 1.44048, 1.2897
Dipole moment mu (Debye): 2.3091
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1071.2425
Zero-point vibrational energy (Hartree): 0.174867
Internal energy at 0 K (Hartree): -386.128971
Internal energy at 298.15 K (Hartree): -386.119737
Enthalpy at 298.15 K (Hartree): -386.118793
Free energy at 298.15 K (Hartree): -386.162682
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1829.756630645
Atomization energy at 298.15 K (kcal/mol): -1841.737032473
Atomization enthalpy at 298.15 K (kcal/mol): -1852.999564005
Atomization free energy at 298.15 K (kcal/mol): -1697.155821328