Molecule SMILES: C1C2CC3CCCOC123
Rotational constants A, B, C (GHz): 2.86609, 1.70299, 1.24061
Dipole moment mu (Debye): 1.2869
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1062.3689
Zero-point vibrational energy (Hartree): 0.185552
Internal energy at 0 K (Hartree): -387.071577
Internal energy at 298.15 K (Hartree): -387.064301
Enthalpy at 298.15 K (Hartree): -387.063356
Free energy at 298.15 K (Hartree): -387.10295
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -2026.5691809141
Atomization energy at 298.15 K (kcal/mol): -2040.6680531261
Atomization enthalpy at 298.15 K (kcal/mol): -2052.522325645
Atomization free energy at 298.15 K (kcal/mol): -1883.6301608221