Molecule SMILES: OC1CC2CC11OCC21
Rotational constants A, B, C (GHz): 2.56376, 1.84227, 1.48493
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 956.284
Zero-point vibrational energy (Hartree): 0.160874
Internal energy at 0 K (Hartree): -422.909732
Internal energy at 298.15 K (Hartree): -422.902614
Enthalpy at 298.15 K (Hartree): -422.90167
Free energy at 298.15 K (Hartree): -422.940749
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1788.6767539601
Atomization energy at 298.15 K (kcal/mol): -1801.0970395971
Atomization enthalpy at 298.15 K (kcal/mol): -1811.7659476151
Atomization free energy at 298.15 K (kcal/mol): -1658.6292787641