Molecule SMILES: CCC1CC2OCC12
Rotational constants A, B, C (GHz): 4.21574, 1.41463, 1.27951
Dipole moment mu (Debye): 1.8163
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1043.1086
Zero-point vibrational energy (Hartree): 0.17771
Internal energy at 0 K (Hartree): -348.972104
Internal energy at 298.15 K (Hartree): -348.964255
Enthalpy at 298.15 K (Hartree): -348.963311
Free energy at 298.15 K (Hartree): -349.00473
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1867.9970291051
Atomization energy at 298.15 K (kcal/mol): -1880.847158407
Atomization enthalpy at 298.15 K (kcal/mol): -1892.109689939
Atomization free energy at 298.15 K (kcal/mol): -1734.9713961951