Molecule SMILES: OCC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.19864, 1.46415, 1.39821
Dipole moment mu (Debye): 1.3302
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 986.3883
Zero-point vibrational energy (Hartree): 0.179649
Internal energy at 0 K (Hartree): -348.987751
Internal energy at 298.15 K (Hartree): -348.980403
Enthalpy at 298.15 K (Hartree): -348.979459
Free energy at 298.15 K (Hartree): -349.019347
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1877.815662428
Atomization energy at 298.15 K (kcal/mol): -1890.980173739
Atomization enthalpy at 298.15 K (kcal/mol): -1902.242705271
Atomization free energy at 298.15 K (kcal/mol): -1744.143695248