Molecule SMILES: CC1=C(CCC1)COC
Rotational constants A, B, C (GHz): 2.71644, 1.00297, 0.77594
Dipole moment mu (Debye): 1.0582
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1563.2046
Zero-point vibrational energy (Hartree): 0.205064
Internal energy at 0 K (Hartree): -388.304822
Internal energy at 298.15 K (Hartree): -388.29464
Enthalpy at 298.15 K (Hartree): -388.293695
Free energy at 298.15 K (Hartree): -388.34052
Heat capacity at 298.15 K (cal/mol K): 36.703
Atomization energy at 0 K (kcal/mol): -2172.5898977051
Atomization energy at 298.15 K (kcal/mol): -2186.642334251
Atomization enthalpy at 298.15 K (kcal/mol): -2199.68259878
Atomization free energy at 298.15 K (kcal/mol): -2018.993892266